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 nid00955 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0809898 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil2.conf Info: Working in the current directory /work/users/tve045/TM31C_popc128 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE equil1.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 8 Info: PERIODIC CELL BASIS 1 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 84.0881 Info: PERIODIC CELL CENTER 30.681 32.1905 38.7775 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 1600 steps Info: FIRST LDB TIMESTEP 40 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME equil2.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil2.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil2 Info: RESTART FILENAME equil2 Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 1.008 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 17.808 Info: ENERGY OUTPUT STEPS 500 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 500 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS APPLIED TO HYDROGENS Info: VELOCITY REASSIGNMENT FREQ 500 Info: VELOCITY REASSIGNMENT TEMP 310 Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1 BAR Info: OSCILLATION PERIOD IS 75 FS Info: DECAY TIME IS 25 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS -0.000444107 -0.000150595 -5.25329e-05 Info: CELL FLUCTUATION IS ANISOTROPIC Info: CONSTANT AREA PRESSURE CONTROL ACTIVE Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 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 1395072541 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB equil1.coor Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 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: 1.07694 Info: TIME FOR READING PDB FILE: 0.119858 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 = 1.00979 g/cm^3 Info: ATOM DENSITY = 0.103615 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 17.2112 s, 3314.21 MB of memory in use Info: Startup phase 0 took 0.000380993 s, 3314.21 MB of memory in use Info: Startup phase 1 took 0.208021 s, 3323.71 MB of memory in use Info: Startup phase 2 took 0.000481129 s, 3323.71 MB of memory in use Info: Startup phase 3 took 0.000208855 s, 3323.71 MB of memory in use Info: PATCH GRID IS 7 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0.0163725 0.03553 0.0106921 Info: LARGEST PATCH (53) HAS 484 ATOMS Info: Startup phase 4 took 0.027832 s, 3331.09 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 0.00708389 s, 3331.09 MB of memory in use Info: Startup phase 6 took 0.00614619 s, 3331.09 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.011107 s, 3331.09 MB of memory in use Info: CREATING 2856 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 1.97215e-31 AT 12.0805 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 1.18329e-16 AT 12.0805 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 4.93038e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 1.15173e-16 AT 11.9974 Info: Startup phase 8 took 0.00776887 s, 3331.09 MB of memory in use Info: Startup phase 9 took 0.000272989 s, 3331.09 MB of memory in use Info: Startup phase 10 took 8.41618e-05 s, 3331.09 MB of memory in use Info: Finished startup at 17.4805 s, 3331.09 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 -85.322 -290.045 243.465 -290.045 -289.261 -306.474 243.465 -306.474 16.233 GPRESSURE: 0 -98.2575 -244.718 214.697 -341.845 -214.268 -338.627 330.446 -279.199 -10.812 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1919.5976 10415.7441 6914.0274 77.5611 -81255.2682 463.7066 0.0000 0.0000 24467.2637 -36997.3679 310.9332 -61464.6316 -36816.9394 310.9332 -119.4501 -107.7791 349852.0136 -119.4501 -107.7791 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 17.6102 LDB: ============== END OF LOAD BALANCING =============== 17.6105 LDB: =============== DONE WITH MIGRATION ================ 17.6115 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18.0526 LDB: Largest compute 806 load 0.104915 is 40.6% of average load 0.258473 LDB: Average compute 0.010811 is 4.2% of average load 0.258473 LDB: Partitioning computes with target load 0.025847 LDB: Partitioning compute 159 with load 0.061224 by 3 LDB: Partitioning compute 1818 with load 0.092530 by 4 LDB: Partitioning compute 1822 with load 0.028013 by 2 LDB: Partitioning compute 1832 with load 0.028265 by 2 LDB: Partitioning compute 107 with load 0.068686 by 3 LDB: Partitioning compute 674 with load 0.102444 by 4 LDB: Partitioning compute 678 with load 0.030448 by 2 LDB: Partitioning compute 116 with load 0.055685 by 3 LDB: Partitioning compute 872 with load 0.093874 by 4 LDB: Partitioning compute 876 with load 0.030125 by 2 LDB: Partitioning compute 886 with load 0.028940 by 2 LDB: Partitioning compute 103 with load 0.052426 by 3 LDB: Partitioning compute 586 with load 0.077535 by 3 LDB: Partitioning compute 600 with load 0.027552 by 2 LDB: Partitioning compute 139 with load 0.054715 by 3 LDB: Partitioning compute 1378 with load 0.088398 by 4 LDB: Partitioning compute 1382 with load 0.025859 by 2 LDB: Partitioning compute 1392 with load 0.027834 by 2 LDB: Partitioning compute 102 with load 0.060268 by 3 LDB: Partitioning compute 564 with load 0.090248 by 4 LDB: Partitioning compute 568 with load 0.026525 by 2 LDB: Partitioning compute 578 with load 0.034565 by 2 LDB: Partitioning compute 128 with load 0.051787 by 3 LDB: Partitioning compute 1136 with load 0.078068 by 4 LDB: Partitioning compute 1150 with load 0.030399 by 2 LDB: Partitioning compute 152 with load 0.067926 by 3 LDB: Partitioning compute 1664 with load 0.096323 by 4 LDB: Partitioning compute 1668 with load 0.029618 by 2 LDB: Partitioning compute 1678 with load 0.027331 by 2 LDB: Partitioning compute 165 with load 0.058708 by 3 LDB: Partitioning compute 1950 with load 0.085973 by 4 LDB: Partitioning compute 1964 with load 0.028026 by 2 LDB: Partitioning compute 91 with load 0.061799 by 3 LDB: Partitioning compute 322 with load 0.095068 by 4 LDB: Partitioning compute 326 with load 0.027786 by 2 LDB: Partitioning compute 336 with load 0.031771 by 2 LDB: Partitioning compute 148 with load 0.063433 by 3 LDB: Partitioning compute 1576 with load 0.087014 by 4 LDB: Partitioning compute 1590 with load 0.025885 by 2 LDB: Partitioning compute 110 with load 0.061673 by 3 LDB: Partitioning compute 740 with load 0.083815 by 4 LDB: Partitioning compute 744 with load 0.026912 by 2 LDB: Partitioning compute 96 with load 0.068489 by 3 LDB: Partitioning compute 432 with load 0.093148 by 4 LDB: Partitioning compute 436 with load 0.028999 by 2 LDB: Partitioning compute 446 with load 0.035555 by 2 LDB: Partitioning compute 150 with load 0.052691 by 3 LDB: Partitioning compute 1620 with load 0.077559 by 4 LDB: Partitioning compute 131 with load 0.062610 by 3 LDB: Partitioning compute 1202 with load 0.091319 by 4 LDB: Partitioning compute 1206 with load 0.026275 by 2 LDB: Partitioning compute 1216 with load 0.031648 by 2 LDB: Partitioning compute 87 with load 0.057182 by 3 LDB: Partitioning compute 234 with load 0.080309 by 4 LDB: Partitioning compute 238 with load 0.025951 by 2 LDB: Partitioning compute 248 with load 0.029287 by 2 LDB: Partitioning compute 117 with load 0.067517 by 3 LDB: Partitioning compute 894 with load 0.086639 by 4 LDB: Partitioning compute 898 with load 0.027275 by 2 LDB: Partitioning compute 136 with load 0.057715 by 3 LDB: Partitioning compute 1312 with load 0.090701 by 4 LDB: Partitioning compute 1326 with load 0.029164 by 2 LDB: Partitioning compute 104 with load 0.057788 by 3 LDB: Partitioning compute 608 with load 0.093517 by 4 LDB: Partitioning compute 622 with load 0.031318 by 2 LDB: Partitioning compute 157 with load 0.055338 by 3 LDB: Partitioning compute 1774 with load 0.084227 by 4 LDB: Partitioning compute 156 with load 0.059717 by 3 LDB: Partitioning compute 1752 with load 0.080648 by 4 LDB: Partitioning compute 101 with load 0.065467 by 3 LDB: Partitioning compute 542 with load 0.090235 by 4 LDB: Partitioning compute 546 with load 0.027643 by 2 LDB: Partitioning compute 556 with load 0.030045 by 2 LDB: Partitioning compute 90 with load 0.051206 by 2 LDB: Partitioning compute 300 with load 0.076794 by 3 LDB: Partitioning compute 314 with load 0.027760 by 2 LDB: Partitioning compute 122 with load 0.063126 by 3 LDB: Partitioning compute 1004 with load 0.104841 by 5 LDB: Partitioning compute 1008 with load 0.029300 by 2 LDB: Partitioning compute 1018 with load 0.029711 by 2 LDB: Partitioning compute 108 with load 0.061373 by 3 LDB: Partitioning compute 696 with load 0.090494 by 4 LDB: Partitioning compute 700 with load 0.028361 by 2 LDB: Partitioning compute 143 with load 0.063741 by 3 LDB: Partitioning compute 1466 with load 0.087641 by 4 LDB: Partitioning compute 1470 with load 0.026590 by 2 LDB: Partitioning compute 1480 with load 0.028166 by 2 LDB: Partitioning compute 112 with load 0.058424 by 3 LDB: Partitioning compute 784 with load 0.087761 by 4 LDB: Partitioning compute 798 with load 0.028901 by 2 LDB: Partitioning compute 164 with load 0.068387 by 3 LDB: Partitioning compute 1928 with load 0.091998 by 4 LDB: Partitioning compute 1932 with load 0.026561 by 2 LDB: Partitioning compute 1942 with load 0.029235 by 2 LDB: Partitioning compute 92 with load 0.062352 by 3 LDB: Partitioning compute 344 with load 0.089542 by 4 LDB: Partitioning compute 358 with load 0.035311 by 2 LDB: Partitioning compute 88 with load 0.059014 by 3 LDB: Partitioning compute 256 with load 0.087031 by 4 LDB: Partitioning compute 270 with load 0.033674 by 2 LDB: Partitioning compute 166 with load 0.053108 by 3 LDB: Partitioning compute 1972 with load 0.078450 by 4 LDB: Partitioning compute 109 with load 0.053704 by 3 LDB: Partitioning compute 718 with load 0.082724 by 4 LDB: Partitioning compute 129 with load 0.057798 by 3 LDB: Partitioning compute 1158 with load 0.101847 by 4 LDB: Partitioning compute 1162 with load 0.026918 by 2 LDB: Partitioning compute 1172 with load 0.029207 by 2 LDB: Partitioning compute 130 with load 0.065642 by 3 LDB: Partitioning compute 1180 with load 0.090917 by 4 LDB: Partitioning compute 1184 with load 0.030344 by 2 LDB: Partitioning compute 1194 with load 0.028607 by 2 LDB: Partitioning compute 98 with load 0.060792 by 3 LDB: Partitioning compute 476 with load 0.082120 by 4 LDB: Partitioning compute 490 with load 0.029642 by 2 LDB: Partitioning compute 151 with load 0.051974 by 3 LDB: Partitioning compute 1642 with load 0.082577 by 4 LDB: Partitioning compute 138 with load 0.060749 by 3 LDB: Partitioning compute 1356 with load 0.091021 by 4 LDB: Partitioning compute 1360 with load 0.027926 by 2 LDB: Partitioning compute 1370 with load 0.033383 by 2 LDB: Partitioning compute 95 with load 0.061933 by 3 LDB: Partitioning compute 410 with load 0.100316 by 4 LDB: Partitioning compute 424 with load 0.033237 by 2 LDB: Partitioning compute 111 with load 0.054044 by 3 LDB: Partitioning compute 762 with load 0.083862 by 4 LDB: Partitioning compute 137 with load 0.072954 by 3 LDB: Partitioning compute 1334 with load 0.090747 by 4 LDB: Partitioning compute 1338 with load 0.026765 by 2 LDB: Partitioning compute 1348 with load 0.031084 by 2 LDB: Partitioning compute 125 with load 0.058878 by 3 LDB: Partitioning compute 1070 with load 0.081032 by 4 LDB: Partitioning compute 1074 with load 0.027367 by 2 LDB: Partitioning compute 1084 with load 0.026170 by 2 LDB: Partitioning compute 158 with load 0.066258 by 3 LDB: Partitioning compute 1796 with load 0.096172 by 4 LDB: Partitioning compute 1810 with load 0.026505 by 2 LDB: Partitioning compute 124 with load 0.062102 by 3 LDB: Partitioning compute 1048 with load 0.099346 by 4 LDB: Partitioning compute 1052 with load 0.027680 by 2 LDB: Partitioning compute 1062 with load 0.028543 by 2 LDB: Partitioning compute 123 with load 0.070162 by 3 LDB: Partitioning compute 1026 with load 0.087222 by 4 LDB: Partitioning compute 1030 with load 0.028253 by 2 LDB: Partitioning compute 1040 with load 0.026256 by 2 LDB: Partitioning compute 167 with load 0.057479 by 3 LDB: Partitioning compute 1994 with load 0.079794 by 4 LDB: Partitioning compute 1998 with load 0.026278 by 2 LDB: Partitioning compute 144 with load 0.059717 by 3 LDB: Partitioning compute 1488 with load 0.096895 by 4 LDB: Partitioning compute 1492 with load 0.030834 by 2 LDB: Partitioning compute 1502 with load 0.030745 by 2 LDB: Partitioning compute 145 with load 0.064130 by 3 LDB: Partitioning compute 1510 with load 0.096573 by 4 LDB: Partitioning compute 1514 with load 0.026705 by 2 LDB: Partitioning compute 1524 with load 0.032248 by 2 LDB: Partitioning compute 89 with load 0.053334 by 3 LDB: Partitioning compute 278 with load 0.073900 by 3 LDB: Partitioning compute 292 with load 0.026184 by 2 LDB: Partitioning compute 118 with load 0.053491 by 3 LDB: Partitioning compute 916 with load 0.079724 by 4 LDB: Partitioning compute 97 with load 0.052208 by 3 LDB: Partitioning compute 454 with load 0.080958 by 4 LDB: Partitioning compute 468 with load 0.029574 by 2 LDB: Partitioning compute 153 with load 0.059832 by 3 LDB: Partitioning compute 1686 with load 0.093848 by 4 LDB: Partitioning compute 1690 with load 0.028048 by 2 LDB: Partitioning compute 1700 with load 0.030133 by 2 LDB: Partitioning compute 160 with load 0.064696 by 3 LDB: Partitioning compute 1840 with load 0.093429 by 4 LDB: Partitioning compute 1844 with load 0.026727 by 2 LDB: Partitioning compute 1854 with load 0.029425 by 2 LDB: Partitioning compute 146 with load 0.060888 by 3 LDB: Partitioning compute 1532 with load 0.084270 by 4 LDB: Partitioning compute 1546 with load 0.030542 by 2 LDB: Partitioning compute 132 with load 0.063466 by 3 LDB: Partitioning compute 1224 with load 0.100506 by 4 LDB: Partitioning compute 1228 with load 0.028048 by 2 LDB: Partitioning compute 1238 with load 0.032173 by 2 LDB: Partitioning compute 162 with load 0.053547 by 3 LDB: Partitioning compute 1884 with load 0.075619 by 3 LDB: Partitioning compute 1888 with load 0.026625 by 2 LDB: Partitioning compute 149 with load 0.063899 by 3 LDB: Partitioning compute 1598 with load 0.084555 by 4 LDB: Partitioning compute 1602 with load 0.030668 by 2 LDB: Partitioning compute 1612 with load 0.026457 by 2 LDB: Partitioning compute 114 with load 0.058409 by 3 LDB: Partitioning compute 828 with load 0.088300 by 4 LDB: Partitioning compute 842 with load 0.028870 by 2 LDB: Partitioning compute 94 with load 0.059436 by 3 LDB: Partitioning compute 388 with load 0.082268 by 4 LDB: Partitioning compute 392 with load 0.026464 by 2 LDB: Partitioning compute 402 with load 0.030903 by 2 LDB: Partitioning compute 141 with load 0.067028 by 3 LDB: Partitioning compute 1422 with load 0.098989 by 4 LDB: Partitioning compute 1426 with load 0.030981 by 2 LDB: Partitioning compute 1436 with load 0.036419 by 2 LDB: Partitioning compute 86 with load 0.058289 by 3 LDB: Partitioning compute 212 with load 0.088478 by 4 LDB: Partitioning compute 216 with load 0.026519 by 2 LDB: Partitioning compute 226 with load 0.033294 by 2 LDB: Partitioning compute 93 with load 0.057067 by 3 LDB: Partitioning compute 366 with load 0.092386 by 4 LDB: Partitioning compute 380 with load 0.032072 by 2 LDB: Partitioning compute 115 with load 0.063192 by 3 LDB: Partitioning compute 850 with load 0.085699 by 4 LDB: Partitioning compute 854 with load 0.028450 by 2 LDB: Partitioning compute 120 with load 0.070701 by 3 LDB: Partitioning compute 960 with load 0.104673 by 5 LDB: Partitioning compute 964 with load 0.030102 by 2 LDB: Partitioning compute 974 with load 0.028543 by 2 LDB: Partitioning compute 135 with load 0.061206 by 3 LDB: Partitioning compute 1290 with load 0.086278 by 4 LDB: Partitioning compute 1304 with load 0.031206 by 2 LDB: Partitioning compute 121 with load 0.059223 by 3 LDB: Partitioning compute 982 with load 0.099927 by 4 LDB: Partitioning compute 986 with load 0.031387 by 2 LDB: Partitioning compute 996 with load 0.026848 by 2 LDB: Partitioning compute 142 with load 0.057550 by 3 LDB: Partitioning compute 1444 with load 0.087127 by 4 LDB: Partitioning compute 163 with load 0.050206 by 2 LDB: Partitioning compute 1906 with load 0.080250 by 4 LDB: Partitioning compute 126 with load 0.063470 by 3 LDB: Partitioning compute 1092 with load 0.085021 by 4 LDB: Partitioning compute 1096 with load 0.031453 by 2 LDB: Partitioning compute 1106 with load 0.029403 by 2 LDB: Partitioning compute 147 with load 0.065433 by 3 LDB: Partitioning compute 1554 with load 0.096791 by 4 LDB: Partitioning compute 100 with load 0.056737 by 3 LDB: Partitioning compute 520 with load 0.093389 by 4 LDB: Partitioning compute 534 with load 0.030860 by 2 LDB: Partitioning compute 134 with load 0.060163 by 3 LDB: Partitioning compute 1268 with load 0.086706 by 4 LDB: Partitioning compute 1282 with load 0.030425 by 2 LDB: Partitioning compute 113 with load 0.065968 by 3 LDB: Partitioning compute 806 with load 0.104915 by 5 LDB: Partitioning compute 810 with load 0.026866 by 2 LDB: Partitioning compute 820 with load 0.027533 by 2 LDB: Partitioning compute 84 with load 0.058843 by 3 LDB: Partitioning compute 168 with load 0.091741 by 4 LDB: Partitioning compute 172 with load 0.027619 by 2 LDB: Partitioning compute 182 with load 0.034290 by 2 LDB: Partitioning compute 99 with load 0.056226 by 3 LDB: Partitioning compute 498 with load 0.077336 by 3 LDB: Partitioning compute 512 with load 0.032397 by 2 LDB: Partitioning compute 105 with load 0.064968 by 3 LDB: Partitioning compute 630 with load 0.104799 by 5 LDB: Partitioning compute 644 with load 0.030638 by 2 LDB: Partitioning compute 106 with load 0.061774 by 3 LDB: Partitioning compute 652 with load 0.091101 by 4 LDB: Partitioning compute 656 with load 0.029455 by 2 LDB: Partitioning compute 666 with load 0.026810 by 2 LDB: Partitioning compute 127 with load 0.057703 by 3 LDB: Partitioning compute 1114 with load 0.078489 by 4 LDB: Partitioning compute 1128 with load 0.030503 by 2 LDB: Partitioning compute 133 with load 0.066011 by 3 LDB: Partitioning compute 1246 with load 0.097392 by 4 LDB: Partitioning compute 1250 with load 0.029832 by 2 LDB: Partitioning compute 1260 with load 0.029912 by 2 LDB: Partitioning compute 140 with load 0.057579 by 3 LDB: Partitioning compute 1400 with load 0.084514 by 4 LDB: Partitioning compute 1414 with load 0.026264 by 2 LDB: Partitioning compute 155 with load 0.052707 by 3 LDB: Partitioning compute 1730 with load 0.079671 by 4 LDB: Partitioning compute 119 with load 0.052657 by 3 LDB: Partitioning compute 938 with load 0.082915 by 4 LDB: Partitioning compute 85 with load 0.059613 by 3 LDB: Partitioning compute 190 with load 0.090288 by 4 LDB: Partitioning compute 194 with load 0.032123 by 2 LDB: Partitioning compute 204 with load 0.033070 by 2 LDB: Partitioning compute 154 with load 0.060517 by 3 LDB: Partitioning compute 1708 with load 0.087336 by 4 LDB: Partitioning compute 1712 with load 0.031361 by 2 LDB: Partitioning compute 1722 with load 0.027093 by 2 LDB: Partitioning compute 161 with load 0.061099 by 3 LDB: Partitioning compute 1862 with load 0.091124 by 4 LDB: Partitioning compute 1866 with load 0.028653 by 2 LDB: Partitioning compute 1876 with load 0.027776 by 2 LDB: Increased migratable compute count from 2352 to 2879 LDB: Largest unpartitionable compute is 0.015895 LDB: ============== END OF LOAD BALANCING =============== 18.0574 LDB: =============== DONE WITH MIGRATION ================ 18.0626 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0138217 s/step 0.0799868 days/ns 3331.09 MB memory LDB: ============= START OF LOAD BALANCING ============== 18.1768 LDB: ============== END OF LOAD BALANCING =============== 18.177 LDB: =============== DONE WITH MIGRATION ================ 18.1787 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18.6232 LDB: Largest compute 3180 load 0.027873 is 10.8% of average load 0.257713 LDB: Average compute 0.008795 is 3.4% of average load 0.257713 LDB: TIME 18.6255 LOAD: AVG 0.257713 MAX 0.443402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3331.09 MB LDB: TIME 18.6349 LOAD: AVG 0.257713 MAX 0.309164 PROXIES: TOTAL 1022 MAXPE 20 MAXPATCH 16 TorusLB MEM: 3331.09 MB LDB: ============== END OF LOAD BALANCING =============== 18.6425 LDB: =============== DONE WITH MIGRATION ================ 18.6473 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0138374 s/step 0.0800774 days/ns 3349.09 MB memory LDB: ============= START OF LOAD BALANCING ============== 19.0614 LDB: Largest compute 732 load 0.038427 is 11.7% of average load 0.329520 LDB: Average compute 0.011406 is 3.5% of average load 0.329520 LDB: TIME 19.0644 LOAD: AVG 0.32952 MAX 0.405508 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3355.09 MB LDB: TIME 19.0656 LOAD: AVG 0.32952 MAX 0.405508 PROXIES: TOTAL 1022 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3355.09 MB LDB: TIME 19.1055 LOAD: AVG 0.32952 MAX 0.347458 PROXIES: TOTAL 1140 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3355.09 MB LDB: ============== END OF LOAD BALANCING =============== 19.11 LDB: =============== DONE WITH MIGRATION ================ 19.1128 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0103764 s/step 0.0600487 days/ns 3355.09 MB memory LDB: ============= START OF LOAD BALANCING ============== 19.5149 LDB: Largest compute 163 load 0.039146 is 11.7% of average load 0.334819 LDB: Average compute 0.011467 is 3.4% of average load 0.334819 LDB: TIME 19.5173 LOAD: AVG 0.334819 MAX 0.381784 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3361.09 MB LDB: TIME 19.5193 LOAD: AVG 0.334819 MAX 0.381784 PROXIES: TOTAL 1140 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3361.09 MB LDB: TIME 19.5325 LOAD: AVG 0.334819 MAX 0.353002 PROXIES: TOTAL 1122 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3361.09 MB LDB: ============== END OF LOAD BALANCING =============== 19.5353 LDB: =============== DONE WITH MIGRATION ================ 19.5375 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00994534 s/step 0.0575541 days/ns 3361.09 MB memory Info: Benchmark time: 128 CPUs 0.0094103 s/step 0.0544577 days/ns 3367.09 MB memory Info: Benchmark time: 128 CPUs 0.00932398 s/step 0.0539582 days/ns 3367.09 MB memory OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.011 seconds, 3511.094 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.003 seconds, 3511.094 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -235.725 184.225 21.9038 184.225 -110.358 -31.3167 21.9038 -31.3167 -21.0338 GPRESSURE: 500 -140.124 108.52 -106.238 26.0316 -176.955 98.4249 146.4 -114.634 -110.737 PRESSAVG: 500 -97.1992 5.41504 -28.0886 5.41504 -66.2138 -59.5596 -28.0886 -59.5596 5.41361 GPRESSAVG: 500 -95.8795 4.10338 -28.0312 3.05929 -66.4737 -58.7902 -25.4095 -59.3801 6.145 TIMING: 500 CPU: 5.26814, 0.0104403/step Wall: 5.26814, 0.0104403/step, 0.288557 hours remaining, 3511.093750 MB of memory in use. ENERGY: 500 1857.3950 10376.1735 6870.0262 102.5131 -81505.6729 550.5276 0.0000 0.0000 24238.3195 -37510.7181 308.0237 -61749.0375 -37423.8814 310.0115 -122.3722 -142.6054 350325.9420 -52.6664 -52.0694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.004 seconds, 3553.094 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.003 seconds, 3553.094 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -254.207 62.7708 -14.4536 62.7708 -710.101 -207.152 -14.4536 -207.152 -100.028 GPRESSURE: 1000 -201.112 106.72 -60.113 97.006 -600.167 34.1578 -75.8596 -89.0073 -163.959 PRESSAVG: 1000 -28.8706 15.1932 2.32311 15.1932 -60.8677 5.73666 2.32311 5.73666 0.665066 GPRESSAVG: 1000 -28.6674 15.547 2.44095 13.8221 -62.0781 6.71192 1.34676 7.16282 2.53292 TIMING: 1000 CPU: 9.96406, 0.00939183/step Wall: 9.96406, 0.00939183/step, 0.258275 hours remaining, 3553.093750 MB of memory in use. ENERGY: 1000 1982.3491 10364.2901 6909.3399 94.4834 -81337.6571 438.1857 0.0000 0.0000 24364.7875 -37184.2214 309.6309 -61549.0089 -36942.4731 308.9884 -354.7786 -321.7460 350586.7617 -29.6911 -29.4042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES The last position output (seq=1500) takes 0.025 seconds, 3577.094 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.003 seconds, 3577.094 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 -51.6013 646.668 -4.94425 646.668 -229.007 -96.2945 -4.94425 -96.2945 1032.09 GPRESSURE: 1500 179.25 667.328 13.0234 502.585 -217.475 -171.917 -174.203 -42.9093 886.432 PRESSAVG: 1500 -69.1406 37.0131 22.2241 37.0131 -121.855 -44.3159 22.2241 -44.3159 11.8586 GPRESSAVG: 1500 -67.4944 39.0006 19.9776 37.6347 -123.399 -44.0295 19.9416 -45.2854 11.8789 TIMING: 1500 CPU: 14.6954, 0.00946276/step Wall: 14.6954, 0.00946276/step, 0.258912 hours remaining, 3577.093750 MB of memory in use. ENERGY: 1500 1902.1145 10411.3534 6875.8423 91.0863 -81320.8288 546.8140 0.0000 0.0000 24369.2965 -37124.3218 309.6882 -61493.6184 -36880.9401 308.9464 250.4950 282.7359 349948.8512 -59.7123 -59.6714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 34.2381 LDB: ============== END OF LOAD BALANCING =============== 34.2383 LDB: =============== DONE WITH MIGRATION ================ 34.2392 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34.619 LDB: Largest compute 754 load 0.038772 is 11.8% of average load 0.328175 LDB: Average compute 0.011199 is 3.4% of average load 0.328175 LDB: TIME 34.6214 LOAD: AVG 0.328175 MAX 0.365504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3577.09 MB LDB: TIME 34.6233 LOAD: AVG 0.328175 MAX 0.365504 PROXIES: TOTAL 1122 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3577.09 MB LDB: TIME 34.63 LOAD: AVG 0.328175 MAX 0.345984 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3577.09 MB LDB: ============== END OF LOAD BALANCING =============== 34.632 LDB: =============== DONE WITH MIGRATION ================ 34.6355 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.005 seconds, 3577.094 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.003 seconds, 3577.094 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 79.9699 151.609 -179.381 151.609 -127.142 160.457 -179.381 160.457 -147.782 GPRESSURE: 2000 139.746 159.236 -197.47 353.307 -96.6559 347.037 -219.262 76.7268 -169.988 PRESSAVG: 2000 57.0677 37.2378 -51.9415 37.2378 62.9698 -0.802711 -51.9415 -0.802711 14.635 GPRESSAVG: 2000 56.0841 39.484 -53.0644 36.4559 61.7781 1.06403 -52.5308 -0.563287 17.162 TIMING: 2000 CPU: 19.4281, 0.00946524/step Wall: 19.4281, 0.00946524/step, 0.257665 hours remaining, 3577.093750 MB of memory in use. ENERGY: 2000 1849.7315 10425.6092 6863.8045 91.1130 -81495.8322 562.9742 0.0000 0.0000 24213.9595 -37488.6403 307.7141 -61702.5999 -37374.1985 308.7844 -64.9847 -42.2994 350238.9074 44.8908 45.0081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.011 seconds, 3589.094 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.003 seconds, 3589.094 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -653.859 92.8887 136.05 92.8887 32.4749 -114.486 136.05 -114.486 -26.3762 GPRESSURE: 2500 -581.54 185.427 124.066 40.9339 32.8335 8.60363 -34.8466 -167.207 -39.9568 PRESSAVG: 2500 -24.1733 21.5144 -21.6621 21.5144 14.9247 46.1134 -21.6621 46.1134 1.64547 GPRESSAVG: 2500 -24.4488 22.5916 -20.6033 21.077 13.0682 46.3726 -21.3511 45.6597 2.13254 TIMING: 2500 CPU: 24.1363, 0.00941646/step Wall: 24.1363, 0.00941646/step, 0.255029 hours remaining, 3589.093750 MB of memory in use. ENERGY: 2500 1896.0306 10514.7385 6898.4510 91.3362 -81560.4898 710.3541 0.0000 0.0000 24415.6943 -37033.8853 310.2778 -61449.5795 -36843.5153 309.2727 -215.9199 -196.2212 350480.0926 -2.5344 -3.0827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.005 seconds, 3589.094 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 3000 TO 310 KELVIN. PRESSURE: 3000 -472.126 -86.4372 -177.278 -86.4372 -593.552 211.549 -177.278 211.549 -517.091 GPRESSURE: 3000 -524.58 -69.0214 -86.503 -206.08 -574.843 32.5954 69.6851 178.128 -467.552 PRESSAVG: 3000 -72.3618 34.7514 -47.0589 34.7514 9.47218 15.6425 -47.0589 15.6425 1.07029 GPRESSAVG: 3000 -73.3509 34.4426 -46.3594 36.3536 11.6183 15.0151 -46.9654 18.0134 -0.0474915 TIMING: 3000 CPU: 28.8156, 0.00935864/step Wall: 28.8156, 0.00935864/step, 0.252163 hours remaining, 3589.093750 MB of memory in use. ENERGY: 3000 1890.8809 10501.0282 6919.8066 91.6413 -81208.1386 373.0834 0.0000 0.0000 24277.8566 -37153.8415 308.5262 -61431.6982 -37085.5618 310.0949 -527.5895 -522.3249 351726.8422 -20.6064 -20.5933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 49.2507 LDB: ============== END OF LOAD BALANCING =============== 49.2508 LDB: =============== DONE WITH MIGRATION ================ 49.2518 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49.6236 LDB: Largest compute 3049 load 0.041001 is 12.5% of average load 0.329322 LDB: Average compute 0.011218 is 3.4% of average load 0.329322 LDB: TIME 49.6269 LOAD: AVG 0.329322 MAX 0.361688 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3589.09 MB LDB: TIME 49.6286 LOAD: AVG 0.329322 MAX 0.361688 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3589.09 MB LDB: TIME 49.6349 LOAD: AVG 0.329322 MAX 0.347031 PROXIES: TOTAL 1119 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3589.09 MB LDB: ============== END OF LOAD BALANCING =============== 49.637 LDB: =============== DONE WITH MIGRATION ================ 49.6394 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES The last position output (seq=3500) takes 0.005 seconds, 3607.094 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 3500 TO 310 KELVIN. PRESSURE: 3500 277.815 41.9659 191.818 41.9659 -84.6948 -345.665 191.818 -345.665 165.879 GPRESSURE: 3500 240.09 285.594 281.59 35.4551 45.4922 -339.498 458.908 -186.663 181.904 PRESSAVG: 3500 -133.912 37.5808 -58.4679 37.5808 -98.0866 24.9145 -58.4679 24.9145 3.85642 GPRESSAVG: 3500 -133.262 35.9695 -58.9415 35.4302 -98.6546 25.0945 -57.2986 25.1184 2.75551 TIMING: 3500 CPU: 33.4801, 0.00932891/step Wall: 33.4801, 0.00932891/step, 0.250067 hours remaining, 3607.093750 MB of memory in use. ENERGY: 3500 1905.7346 10420.1796 6902.0433 95.3884 -81287.6947 539.1387 0.0000 0.0000 24339.7526 -37085.4574 309.3127 -61425.2100 -36952.2651 309.7523 119.6665 155.8287 350472.1376 -76.0473 -76.3870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.010 seconds, 3619.094 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 4000 TO 310 KELVIN. PRESSURE: 4000 56.155 26.5527 99.6578 26.5527 -347.724 31.6546 99.6578 31.6546 15.1935 GPRESSURE: 4000 26.1992 165.918 32.6029 -98.7224 -297.081 57.7657 223.461 8.35254 41.2308 PRESSAVG: 4000 -70.3235 62.2133 -3.47537 62.2133 -120.878 25.3872 -3.47537 25.3872 4.55195 GPRESSAVG: 4000 -70.7481 62.2846 -3.09315 63.0268 -121.75 27.6159 -3.57409 24.5942 5.36281 TIMING: 4000 CPU: 38.116, 0.00927178/step Wall: 38.116, 0.00927178/step, 0.247247 hours remaining, 3619.093750 MB of memory in use. ENERGY: 4000 1880.3015 10547.1104 6936.6816 91.1917 -81381.2338 641.8664 0.0000 0.0000 24378.7513 -36905.3309 309.8083 -61284.0821 -36777.6038 310.8785 -92.1252 -76.5503 351710.5231 -62.2165 -62.3784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.005 seconds, 3619.094 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 4500 TO 310 KELVIN. PRESSURE: 4500 301.408 207.317 -18.6111 207.317 402.296 87.8277 -18.6111 87.8277 187.333 GPRESSURE: 4500 256.308 283.881 -226.17 152.608 451.248 118.431 18.6659 -184.964 231.865 PRESSAVG: 4500 -56.3336 37.6551 68.1377 37.6551 41.204 53.8565 68.1377 53.8565 -3.61431 GPRESSAVG: 4500 -57.1013 40.7211 68.5202 37.8505 42.2578 53.2029 67.0665 52.4243 -4.06461 TIMING: 4500 CPU: 42.8312, 0.00943042/step Wall: 42.8312, 0.00943042/step, 0.250168 hours remaining, 3619.093750 MB of memory in use. ENERGY: 4500 1879.0086 10428.5810 6836.9510 89.9427 -81406.8374 704.7107 0.0000 0.0000 24088.3194 -37379.3241 306.1175 -61467.6434 -37394.4867 311.8694 297.0124 313.1403 350355.8231 -6.2480 -6.3027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 64.2575 LDB: ============== END OF LOAD BALANCING =============== 64.2576 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64.2596 LDB: ============= START OF LOAD BALANCING ============== 64.6323 LDB: Largest compute 3105 load 0.040052 is 12.2% of average load 0.328498 LDB: Average compute 0.011181 is 3.4% of average load 0.328498 LDB: TIME 64.6355 LOAD: AVG 0.328498 MAX 0.355952 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3619.09 MB LDB: TIME 64.6369 LOAD: AVG 0.328498 MAX 0.355952 PROXIES: TOTAL 1119 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3619.09 MB LDB: TIME 64.6416 LOAD: AVG 0.328498 MAX 0.346353 PROXIES: TOTAL 1119 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3619.09 MB LDB: ============== END OF LOAD BALANCING =============== 64.6441 LDB: =============== DONE WITH MIGRATION ================ 64.6467 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.005 seconds, 3625.094 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 5000 TO 310 KELVIN. PRESSURE: 5000 232.291 325.743 179.663 325.743 -131.321 -239.858 179.663 -239.858 -188.536 GPRESSURE: 5000 63.5402 269.126 114.997 221.902 133.686 -150.224 223.803 -268.706 -252.978 PRESSAVG: 5000 -45.0419 -26.4 38.2611 -26.4 -46.7592 26.1024 38.2611 26.1024 -4.35601 GPRESSAVG: 5000 -46.2692 -24.8535 37.8158 -25.969 -46.4663 25.3394 39.0172 25.388 -4.83559 TIMING: 5000 CPU: 47.5736, 0.00948478/step Wall: 47.5736, 0.00948478/step, 0.250293 hours remaining, 3625.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000 1881.8842 10464.1374 6890.4771 88.7924 -81654.5992 629.6057 0.0000 0.0000 24449.2231 -37250.4793 310.7039 -61699.7024 -37050.1228 308.6383 -29.1886 -18.5842 351076.5929 -32.0524 -32.5237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 5500 TO 310 KELVIN. PRESSURE: 5500 -81.0701 149.545 8.95744 149.545 -210.763 161.604 8.95744 161.604 5.53728 GPRESSURE: 5500 10.6608 112.033 125.231 71.0845 -70.0294 344.201 138.595 76.0465 -107.584 PRESSAVG: 5500 -56.3603 8.20746 17.8778 8.20746 22.6096 30.1655 17.8778 30.1655 19.3683 GPRESSAVG: 5500 -56.2144 8.28627 20.5651 7.69828 21.9703 30.2467 16.8943 29.7301 19.0482 TIMING: 5500 CPU: 52.2756, 0.00940407/step Wall: 52.2756, 0.00940407/step, 0.246857 hours remaining, 3625.093750 MB of memory in use. ENERGY: 5500 1916.0836 10607.1962 6908.8027 92.2058 -81319.4880 546.6849 0.0000 0.0000 24246.2360 -37002.2788 308.1243 -61248.5148 -36854.5970 310.5794 -95.4320 -55.6509 350126.7701 -4.7941 -5.0653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6000 TO 310 KELVIN. PRESSURE: 6000 -663.438 15.5169 510.407 15.5169 -422.372 -380.397 510.407 -380.397 -348.409 GPRESSURE: 6000 -509.378 -16.9027 546.168 98.0899 -563.61 -341.954 461.642 -323.769 -283.171 PRESSAVG: 6000 -0.517797 10.3906 14.778 10.3906 -15.2932 -2.32018 14.778 -2.32018 10.7611 GPRESSAVG: 6000 0.0210714 11.2977 15.4352 11.1354 -14.8751 -6.22445 12.9379 -1.52294 11.2213 TIMING: 6000 CPU: 56.9273, 0.00930332/step Wall: 56.9273, 0.00930331/step, 0.24292 hours remaining, 3625.093750 MB of memory in use. ENERGY: 6000 1913.4085 10384.1488 6847.1557 99.8884 -81210.2590 464.7769 0.0000 0.0000 24500.5340 -37000.3466 311.3560 -61500.8806 -36802.7239 310.4493 -478.0730 -452.0528 350942.3222 -1.6833 -1.2109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6500 TO 310 KELVIN. PRESSURE: 6500 -537.105 170.126 -295.981 170.126 -288.532 -23.9429 -295.981 -23.9429 -183.113 GPRESSURE: 6500 -419.1 221.778 -194.192 109.918 -270.936 -32.6833 -189.971 -8.74732 -237.171 PRESSAVG: 6500 -43.736 43.477 9.25842 43.477 42.8657 23.9803 9.25842 23.9803 -0.265104 GPRESSAVG: 6500 -43.4074 45.1533 10.115 42.3757 43.0114 25.6004 9.72382 23.2413 -1.50695 TIMING: 6500 CPU: 61.5882, 0.0093219/step Wall: 61.5882, 0.0093219/step, 0.24211 hours remaining, 3631.093750 MB of memory in use. ENERGY: 6500 1878.9882 10360.0520 6878.2878 88.1124 -81034.8030 457.6494 0.0000 0.0000 24456.3112 -36915.4020 310.7940 -61371.7132 -36724.5492 309.6885 -336.2502 -309.0688 351456.4468 -0.3785 -0.6343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 79.236 LDB: ============== END OF LOAD BALANCING =============== 79.2361 LDB: =============== DONE WITH MIGRATION ================ 79.237 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79.6077 LDB: Largest compute 832 load 0.039540 is 12.0% of average load 0.328957 LDB: Average compute 0.011198 is 3.4% of average load 0.328957 LDB: TIME 79.611 LOAD: AVG 0.328957 MAX 0.367904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3631.09 MB LDB: TIME 79.6123 LOAD: AVG 0.328957 MAX 0.367904 PROXIES: TOTAL 1119 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3631.09 MB LDB: TIME 79.6169 LOAD: AVG 0.328957 MAX 0.346804 PROXIES: TOTAL 1117 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3631.09 MB LDB: ============== END OF LOAD BALANCING =============== 79.6193 LDB: =============== DONE WITH MIGRATION ================ 79.6214 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 7000 TO 310 KELVIN. PRESSURE: 7000 318.004 143.368 -242.957 143.368 -14.4817 80.8219 -242.957 80.8219 -495.773 GPRESSURE: 7000 185.828 308.863 -122.374 156.919 28.2583 87.4297 -54.8263 -103.594 -334.104 PRESSAVG: 7000 -22.7365 24.0502 15.323 24.0502 -31.5565 83.026 15.323 83.026 -14.288 GPRESSAVG: 7000 -23.663 23.8069 14.4725 22.6028 -28.4543 82.477 17.4003 82.2129 -13.4122 TIMING: 7000 CPU: 66.2696, 0.00936271/step Wall: 66.2696, 0.00936271/step, 0.24187 hours remaining, 3637.093750 MB of memory in use. ENERGY: 7000 1878.1775 10486.6816 6904.3133 84.1165 -81300.0274 673.4447 0.0000 0.0000 24290.3796 -36982.9142 308.6853 -61273.2938 -36853.0767 310.2297 -64.0835 -40.0059 351003.2203 -22.8603 -21.8432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE AT STEP 7500 WRITING COORDINATES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 7500 TO 310 KELVIN. PRESSURE: 7500 186.448 -366.535 64.6694 -366.535 -64.4273 -22.0198 64.6694 -22.0198 -436.148 GPRESSURE: 7500 168.988 -262.174 144.887 -151.388 54.5377 -53.6396 156.24 32.4906 -448.725 PRESSAVG: 7500 -31.4104 20.8196 45.318 20.8196 6.84937 87.2619 45.318 87.2619 4.48138 GPRESSAVG: 7500 -31.8768 20.1169 46.7022 22.0959 6.2759 86.8692 45.4294 90.352 3.81956 TIMING: 7500 CPU: 70.9388, 0.0093384/step Wall: 70.9388, 0.0093384/step, 0.239945 hours remaining, 3643.093750 MB of memory in use. ENERGY: 7500 1882.7057 10328.9342 6906.2852 94.8911 -81274.2465 512.4230 0.0000 0.0000 24304.4671 -37244.5401 308.8643 -61549.0072 -37081.6876 310.5255 -104.7091 -75.0664 350129.9473 -6.6932 -7.2604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 WRITING COORDINATES TO DCD FILE AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 8000 TO 310 KELVIN. PRESSURE: 8000 -373.832 -253.861 31.4713 -253.861 203.103 -264.029 31.4713 -264.029 244.025 GPRESSURE: 8000 -202.68 -202.285 255.553 -276.041 125.765 -316.252 171.484 -182.698 193.324 PRESSAVG: 8000 -79.4359 67.1967 8.4822 67.1967 98.751 -4.01586 8.4822 -4.01586 6.80818 GPRESSAVG: 8000 -78.9786 65.6524 8.40264 67.643 99.9083 -4.07506 5.81424 -5.11764 7.06917 TIMING: 8000 CPU: 75.6211, 0.00936477/step Wall: 75.6211, 0.00936477/step, 0.239322 hours remaining, 3661.093750 MB of memory in use. ENERGY: 8000 1826.1926 10370.5370 6930.9185 96.3147 -81382.9449 620.9845 0.0000 0.0000 24264.9940 -37273.0037 308.3627 -61537.9977 -37182.2254 309.6814 24.4319 38.8030 350120.5569 8.7077 9.3330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 94.206 LDB: ============== END OF LOAD BALANCING =============== 94.2062 LDB: =============== DONE WITH MIGRATION ================ 94.2072 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94.585 LDB: Largest compute 586 load 0.039404 is 12.0% of average load 0.329488 LDB: Average compute 0.011233 is 3.4% of average load 0.329488 LDB: TIME 94.5883 LOAD: AVG 0.329488 MAX 0.360705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3661.09 MB LDB: TIME 94.5906 LOAD: AVG 0.329488 MAX 0.360705 PROXIES: TOTAL 1117 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3661.09 MB LDB: TIME 94.595 LOAD: AVG 0.329488 MAX 0.347226 PROXIES: TOTAL 1113 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3661.09 MB LDB: ============== END OF LOAD BALANCING =============== 94.5971 LDB: =============== DONE WITH MIGRATION ================ 94.5994 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 8500 WRITING COORDINATES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 8500 TO 310 KELVIN. PRESSURE: 8500 259.557 -190.61 150.542 -190.61 -132.059 202.114 150.542 202.114 309.579 GPRESSURE: 8500 283.485 -300.955 35.4596 -30.7344 -53.9342 202.424 96.0559 283.963 253.937 PRESSAVG: 8500 -111.879 43.2458 26.4366 43.2458 82.7526 9.88625 26.4366 9.88625 -4.99328 GPRESSAVG: 8500 -111.849 43.5496 27.2637 42.5369 84.3516 10.3063 28.7021 11.2963 -4.21413 TIMING: 8500 CPU: 80.2952, 0.00934805/step Wall: 80.2952, 0.00934805/step, 0.237596 hours remaining, 3667.093750 MB of memory in use. ENERGY: 8500 1893.1407 10372.5625 6887.9389 85.9679 -81211.0734 421.2472 0.0000 0.0000 24274.1488 -37276.0674 308.4790 -61550.2162 -37211.3080 309.3806 145.6925 161.1628 350049.7817 -11.3731 -10.5707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 WRITING COORDINATES TO DCD FILE AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 9000 TO 310 KELVIN. PRESSURE: 9000 76.0963 227.288 66.7444 227.288 233.54 -108.602 66.7444 -108.602 62.3565 GPRESSURE: 9000 -6.66485 215.771 126.02 243.821 299.201 -133.889 317.717 89.037 184.626 PRESSAVG: 9000 -56.1254 81.936 26.764 81.936 5.50637 -55.5373 26.764 -55.5373 -6.91877 GPRESSAVG: 9000 -54.7772 79.3562 24.7601 80.972 5.74306 -56.7354 26.6216 -56.2641 -5.90901 TIMING: 9000 CPU: 84.9996, 0.0094089/step Wall: 84.9996, 0.0094089/step, 0.237836 hours remaining, 3673.093750 MB of memory in use. ENERGY: 9000 1822.4053 10486.1432 6922.1399 97.5502 -81315.2963 775.0267 0.0000 0.0000 24492.5000 -36719.5311 311.2539 -61212.0311 -36344.2959 309.5288 123.9975 159.0538 351054.4042 -19.1793 -18.3144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE AT STEP 9500 WRITING COORDINATES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 9500 TO 310 KELVIN. PRESSURE: 9500 -258.953 -99.845 -142.624 -99.845 382.683 -339.048 -142.624 -339.048 332.079 GPRESSURE: 9500 -188.364 76.6548 29.0814 -234.369 266.289 -264.165 -302.688 -379.195 421.058 PRESSAVG: 9500 -17.7006 43.7908 2.93312 43.7908 47.7157 -0.681437 2.93312 -0.681437 13.5089 GPRESSAVG: 9500 -20.0775 43.406 2.41415 44.9938 47.9696 0.515858 1.61352 -2.81128 11.4632 TIMING: 9500 CPU: 89.689, 0.00937873/step Wall: 89.689, 0.00937872/step, 0.235771 hours remaining, 3673.093750 MB of memory in use. ENERGY: 9500 1879.5829 10401.5561 6937.9299 94.2031 -81431.6202 662.4286 0.0000 0.0000 24285.8606 -37170.0590 308.6279 -61455.9196 -37164.0692 310.4950 151.9362 166.3277 350512.1706 14.5080 13.1184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 109.2 LDB: ============== END OF LOAD BALANCING =============== 109.201 LDB: =============== DONE WITH MIGRATION ================ 109.202 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109.577 LDB: Largest compute 163 load 0.040730 is 12.4% of average load 0.329411 LDB: Average compute 0.011212 is 3.4% of average load 0.329411 LDB: TIME 109.58 LOAD: AVG 0.329411 MAX 0.356332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3673.09 MB LDB: TIME 109.583 LOAD: AVG 0.329411 MAX 0.356332 PROXIES: TOTAL 1113 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3673.09 MB LDB: TIME 109.587 LOAD: AVG 0.329411 MAX 0.347262 PROXIES: TOTAL 1115 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3673.09 MB LDB: ============== END OF LOAD BALANCING =============== 109.589 LDB: =============== DONE WITH MIGRATION ================ 109.592 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 10000 TO 310 KELVIN. PRESSURE: 10000 -117.958 217.531 117.162 217.531 -257.835 201.584 117.162 201.584 -209.29 GPRESSURE: 10000 -70.2035 54.9892 102.881 170.262 -240.705 185.794 177.044 326.538 -195.939 PRESSAVG: 10000 -119.939 -7.84139 48.5135 -7.84139 -27.2568 39.2399 48.5135 39.2399 9.4594 GPRESSAVG: 10000 -117.341 -8.23522 47.6396 -7.95838 -28.6977 39.0399 49.8024 39.8455 10.0634 TIMING: 10000 CPU: 94.3637, 0.00934953/step Wall: 94.3637, 0.00934954/step, 0.233738 hours remaining, 3673.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 1869.8728 10456.7662 6894.7440 93.6676 -81381.4266 706.9436 0.0000 0.0000 24373.0659 -36986.3665 309.7361 -61359.4324 -36815.7534 309.4468 -195.0279 -168.9492 350943.3368 -45.9123 -45.3250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 10500 TO 310 KELVIN. PRESSURE: 10500 353.276 254.111 308.437 254.111 238.862 -179.667 308.437 -179.667 200.395 GPRESSURE: 10500 354.233 304.032 119.44 94.2393 370.318 -138.409 357.007 -225.336 178.293 PRESSAVG: 10500 15.5039 55.4166 55.4237 55.4166 57.47 -13.3142 55.4237 -13.3142 23.0659 GPRESSAVG: 10500 16.2189 56.2243 56.5709 54.7414 57.3729 -10.4433 56.2263 -15.8558 22.8491 TIMING: 10500 CPU: 99.0714, 0.00941527/step Wall: 99.0714, 0.00941527/step, 0.234074 hours remaining, 3673.093750 MB of memory in use. ENERGY: 10500 1878.0294 10413.8251 6920.1640 88.8988 -81391.9570 608.4666 0.0000 0.0000 24416.1849 -37066.3882 310.2841 -61482.5731 -36896.5496 310.9634 264.1773 300.9480 350014.8704 32.0133 32.1470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 11000 TO 310 KELVIN. PRESSURE: 11000 549.248 -270.177 274.318 -270.177 -8.75451 -62.0703 274.318 -62.0703 -101.591 GPRESSURE: 11000 547.199 -265.775 238.83 -406.097 -45.17 -35.9397 116.733 -179.123 1.1968 PRESSAVG: 11000 -51.3647 37.2174 6.73164 37.2174 5.68126 14.486 6.73164 14.486 8.73916 GPRESSAVG: 11000 -50.3816 38.3012 6.14564 37.4707 4.06646 15.7521 6.38135 12.9649 8.32683 TIMING: 11000 CPU: 103.788, 0.00943336/step Wall: 103.788, 0.00943336/step, 0.233214 hours remaining, 3673.093750 MB of memory in use. ENERGY: 11000 1930.6594 10519.3369 6898.0555 84.2944 -81288.0797 588.2704 0.0000 0.0000 24440.3306 -36827.1325 310.5909 -61267.4631 -36641.4183 310.2427 146.3010 167.7421 349685.1208 -12.3147 -12.6628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 124.232 LDB: ============== END OF LOAD BALANCING =============== 124.232 LDB: =============== DONE WITH MIGRATION ================ 124.233 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 124.609 LDB: Largest compute 766 load 0.042279 is 12.8% of average load 0.329666 LDB: Average compute 0.011215 is 3.4% of average load 0.329666 LDB: TIME 124.612 LOAD: AVG 0.329666 MAX 0.365279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3673.09 MB LDB: TIME 124.614 LOAD: AVG 0.329666 MAX 0.365279 PROXIES: TOTAL 1115 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3673.09 MB LDB: TIME 124.619 LOAD: AVG 0.329666 MAX 0.347538 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3673.09 MB LDB: ============== END OF LOAD BALANCING =============== 124.621 LDB: =============== DONE WITH MIGRATION ================ 124.623 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 11500 WRITING COORDINATES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 11500 TO 310 KELVIN. PRESSURE: 11500 114.412 3.66046 -117.864 3.66046 -137.351 28.3914 -117.864 28.3914 -667.67 GPRESSURE: 11500 183.083 115.972 -26.6639 252.765 -123.523 74.8771 -140.224 118.072 -747.608 PRESSAVG: 11500 1.67085 26.3608 16.6344 26.3608 28.88 33.2807 16.6344 33.2807 4.62651 GPRESSAVG: 11500 1.63172 25.4239 17.6324 27.7234 29.6302 33.5165 16.417 34.136 5.74649 TIMING: 11500 CPU: 108.472, 0.00936698/step Wall: 108.472, 0.00936698/step, 0.230272 hours remaining, 3673.093750 MB of memory in use. ENERGY: 11500 1959.7780 10536.8308 6919.7085 84.9239 -81482.8883 670.2057 0.0000 0.0000 24275.3595 -37036.0820 308.4944 -61311.4415 -37005.1205 311.3445 -230.2029 -229.3492 352038.9502 11.7258 12.3362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 WRITING COORDINATES TO DCD FILE AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 12000 TO 310 KELVIN. PRESSURE: 12000 35.8727 182.405 408.172 182.405 -85.5435 407.32 408.172 407.32 64.3097 GPRESSURE: 12000 151.703 240.155 324.118 182.338 -69.4523 241.405 402.926 498.769 27.8951 PRESSAVG: 12000 -84.5281 -37.4063 16.8296 -37.4063 -96.0756 -4.05932 16.8296 -4.05932 -3.36381 GPRESSAVG: 12000 -84.3859 -39.0159 15.5192 -38.0802 -96.4855 -3.6307 16.6122 -4.66405 -4.36176 TIMING: 12000 CPU: 113.131, 0.00931875/step Wall: 113.131, 0.00931875/step, 0.227792 hours remaining, 3673.093750 MB of memory in use. ENERGY: 12000 1923.9239 10595.7950 6952.3574 81.2189 -81287.2705 498.8582 0.0000 0.0000 24528.1715 -36706.9456 311.7072 -61235.1171 -36326.9614 310.1171 4.8796 36.7152 350964.4093 -61.3225 -61.7444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE AT STEP 12500 WRITING COORDINATES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 12500 TO 310 KELVIN. PRESSURE: 12500 -499.655 78.1978 403.622 78.1978 -272.131 -108.739 403.622 -108.739 -451.929 GPRESSURE: 12500 -399.053 134.075 326.295 241.469 -257.68 -73.2133 224.436 -312.511 -560.052 PRESSAVG: 12500 -15.7262 -27.4792 21.3202 -27.4792 -6.99583 -40.0227 21.3202 -40.0227 12.9062 GPRESSAVG: 12500 -15.2177 -27.4868 22.4025 -28.7474 -7.48537 -39.9471 20.2951 -40.1799 10.8166 TIMING: 12500 CPU: 117.806, 0.00934929/step Wall: 117.806, 0.00934929/step, 0.22724 hours remaining, 3685.093750 MB of memory in use. ENERGY: 12500 1922.7928 10489.8024 6899.8809 93.8323 -81181.9484 366.9474 0.0000 0.0000 24538.0591 -36870.6335 311.8328 -61408.6926 -36770.0474 311.2913 -407.9052 -405.5949 349879.0179 -3.2719 -3.9622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 139.217 LDB: ============== END OF LOAD BALANCING =============== 139.218 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 139.22 LDB: ============= START OF LOAD BALANCING ============== 139.594 LDB: Largest compute 586 load 0.039048 is 11.8% of average load 0.329983 LDB: Average compute 0.011242 is 3.4% of average load 0.329983 LDB: TIME 139.597 LOAD: AVG 0.329983 MAX 0.360234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3685.09 MB LDB: TIME 139.599 LOAD: AVG 0.329983 MAX 0.360234 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3685.09 MB LDB: TIME 139.604 LOAD: AVG 0.329983 MAX 0.347853 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3685.09 MB LDB: ============== END OF LOAD BALANCING =============== 139.606 LDB: =============== DONE WITH MIGRATION ================ 139.608 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 13000 TO 310 KELVIN. PRESSURE: 13000 325.726 28.1719 -81.8999 28.1719 -248.677 -257.256 -81.8999 -257.256 -257.843 GPRESSURE: 13000 288.084 -33.3845 -136.839 -51.7629 -248.856 -206.884 -59.7547 -60.9127 -132.426 PRESSAVG: 13000 -13.3965 16.8619 -11.4859 16.8619 -23.9426 34.2736 -11.4859 34.2736 18.227 GPRESSAVG: 13000 -13.3997 17.0744 -12.29 15.619 -22.5835 31.3742 -12.534 36.287 19.1551 TIMING: 13000 CPU: 122.535, 0.00945985/step Wall: 122.535, 0.00945985/step, 0.228613 hours remaining, 3697.093750 MB of memory in use. ENERGY: 13000 1975.9453 10378.9109 6871.9515 79.6486 -81741.3359 818.5486 0.0000 0.0000 24343.9808 -37272.3503 309.3665 -61616.3311 -37178.6168 310.9230 -60.2649 -31.0657 350693.2594 -6.3707 -5.6094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 13500 TO 310 KELVIN. PRESSURE: 13500 -369.523 -283.432 219.759 -283.432 133.649 -201.028 219.759 -201.028 286.374 GPRESSURE: 13500 -360.448 -207.803 119.042 -362.339 66.8349 -248.542 262.649 68.6474 347.527 PRESSAVG: 13500 -142.301 -10.7708 22.1143 -10.7708 -119.884 -46.0726 22.1143 -46.0726 -0.56179 GPRESSAVG: 13500 -140.742 -8.64399 24.592 -9.43096 -120.601 -46.4181 21.1676 -44.6841 -0.642234 TIMING: 13500 CPU: 127.232, 0.00939309/step Wall: 127.232, 0.00939309/step, 0.225695 hours remaining, 3697.093750 MB of memory in use. ENERGY: 13500 1860.1263 10396.5975 6933.3900 86.7036 -81574.5709 610.6368 0.0000 0.0000 24272.6667 -37414.4499 308.4602 -61687.1167 -37249.3649 309.1672 16.8331 17.9712 349885.3040 -87.5825 -87.3285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 14000 TO 310 KELVIN. PRESSURE: 14000 364.358 253.132 -235.819 253.132 164.083 -155.211 -235.819 -155.211 20.071 GPRESSURE: 14000 290.194 262.541 -336.905 304.189 184.804 -194.143 -237.202 -259.159 79.0683 PRESSAVG: 14000 -102.495 43.0841 65.0848 43.0841 -7.21954 -13.7515 65.0848 -13.7515 5.31419 GPRESSAVG: 14000 -103.375 42.6168 64.4123 43.932 -7.35463 -13.8174 62.9026 -13.2405 5.45619 TIMING: 14000 CPU: 131.96, 0.009455/step Wall: 131.96, 0.00945501/step, 0.22587 hours remaining, 3697.093750 MB of memory in use. ENERGY: 14000 1909.4140 10481.6441 6855.0486 84.5572 -81626.6459 672.5758 0.0000 0.0000 24389.2266 -37234.1797 309.9415 -61623.4063 -36988.6479 308.1154 182.8373 184.6890 350305.6794 -34.8002 -35.0913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE AT STEP 14500 WRITING COORDINATES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 14500 TO 310 KELVIN. PRESSURE: 14500 -130.791 151.148 456.077 151.148 -271.777 249.84 456.077 249.84 -692.623 GPRESSURE: 14500 -8.25326 89.6246 380.561 287.974 -339.641 20.226 363.833 287.735 -646.053 PRESSAVG: 14500 -32.4824 26.4228 30.7959 26.4228 -56.1802 31.47 30.7959 31.47 0.12636 GPRESSAVG: 14500 -34.3567 26.7546 29.1073 26.7306 -54.5706 30.6053 30.6751 31.189 -0.705531 TIMING: 14500 CPU: 136.659, 0.00939898/step Wall: 136.659, 0.00939897/step, 0.223226 hours remaining, 3703.093750 MB of memory in use. ENERGY: 14500 1903.5174 10356.2090 6866.7526 91.2473 -81296.6289 512.6155 0.0000 0.0000 24347.6778 -37218.6093 309.4135 -61566.2872 -37054.4667 308.8047 -365.0641 -331.3158 350553.5021 -29.5121 -29.8776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 154.309 LDB: ============== END OF LOAD BALANCING =============== 154.309 LDB: =============== DONE WITH MIGRATION ================ 154.311 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 154.688 LDB: Largest compute 1458 load 0.040526 is 12.3% of average load 0.329822 LDB: Average compute 0.011236 is 3.4% of average load 0.329822 LDB: TIME 154.691 LOAD: AVG 0.329822 MAX 0.369986 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3703.09 MB LDB: TIME 154.693 LOAD: AVG 0.329822 MAX 0.369986 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3703.09 MB LDB: TIME 154.698 LOAD: AVG 0.329822 MAX 0.347477 PROXIES: TOTAL 1108 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3703.09 MB LDB: ============== END OF LOAD BALANCING =============== 154.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 154.704 WRITING COORDINATES TO DCD FILE AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 15000 TO 310 KELVIN. PRESSURE: 15000 612.527 -51.2335 91.469 -51.2335 101.889 157.297 91.469 157.297 66.9207 GPRESSURE: 15000 672.548 107.559 110.166 -205.154 151.303 101.094 138.019 5.66765 97.258 PRESSAVG: 15000 -41.555 2.30061 46.07 2.30061 -91.4363 31.3278 46.07 31.3278 3.07156 GPRESSAVG: 15000 -41.0594 0.506716 46.9473 2.34223 -89.3665 31.2889 43.637 29.7973 1.05924 TIMING: 15000 CPU: 141.388, 0.00945873/step Wall: 141.388, 0.00945873/step, 0.223331 hours remaining, 3703.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15000 1917.1417 10482.1293 6878.4848 85.4865 -81520.6371 732.0491 0.0000 0.0000 24533.1331 -36892.2125 311.7702 -61425.3456 -36640.9438 309.3894 260.4457 307.0364 350083.8705 -43.3066 -43.1222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE AT STEP 15500 WRITING COORDINATES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 15500 TO 310 KELVIN. PRESSURE: 15500 58.8793 210.975 -332.046 210.975 101.133 -51.5994 -332.046 -51.5994 -700.957 GPRESSURE: 15500 31.867 54.875 -343.841 -9.41324 50.2559 -16.3773 -274.675 -311.6 -722.157 PRESSAVG: 15500 33.7451 40.6319 44.5363 40.6319 35.4425 -48.5139 44.5363 -48.5139 5.91794 GPRESSAVG: 15500 32.9813 38.5173 45.1229 40.7324 35.5388 -46.2061 46.3767 -50.614 6.37422 TIMING: 15500 CPU: 146.102, 0.00942717/step Wall: 146.102, 0.00942717/step, 0.221277 hours remaining, 3709.093750 MB of memory in use. ENERGY: 15500 1915.2788 10461.2680 6871.6944 93.0361 -81248.7087 571.7377 0.0000 0.0000 24320.8620 -37014.8317 309.0727 -61335.6937 -37051.5269 311.6588 -180.3151 -213.3448 351043.9531 25.0352 24.9648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 WRITING COORDINATES TO DCD FILE AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 16000 TO 310 KELVIN. PRESSURE: 16000 40.9823 486.622 31.8856 486.622 235.811 44.7849 31.8856 44.7849 939.546 GPRESSURE: 16000 134.903 276.277 -12.3791 429.847 220.545 53.8802 170.387 -174.03 973.423 PRESSAVG: 16000 -23.3926 32.9337 18.336 32.9337 -6.53353 30.6591 18.336 30.6591 -16.7859 GPRESSAVG: 16000 -23.4028 34.6404 17.4645 29.039 -8.50522 29.5073 17.9683 30.5104 -17.0892 TIMING: 16000 CPU: 150.811, 0.00941861/step Wall: 150.811, 0.00941861/step, 0.219768 hours remaining, 3709.093750 MB of memory in use. ENERGY: 16000 1864.6658 10497.7522 6858.0486 90.5248 -81537.8013 731.0752 0.0000 0.0000 24250.6831 -37245.0516 308.1808 -61495.7347 -37219.1848 310.9319 405.4463 442.9571 349310.3979 -15.5707 -16.3324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 169.396 LDB: ============== END OF LOAD BALANCING =============== 169.396 LDB: =============== DONE WITH MIGRATION ================ 169.397 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 169.769 LDB: Largest compute 300 load 0.042752 is 13.0% of average load 0.329450 LDB: Average compute 0.011252 is 3.4% of average load 0.329450 LDB: TIME 169.772 LOAD: AVG 0.32945 MAX 0.358174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3709.09 MB LDB: TIME 169.775 LOAD: AVG 0.32945 MAX 0.358174 PROXIES: TOTAL 1108 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3709.09 MB LDB: TIME 169.779 LOAD: AVG 0.32945 MAX 0.347356 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3709.09 MB LDB: ============== END OF LOAD BALANCING =============== 169.781 LDB: =============== DONE WITH MIGRATION ================ 169.783 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 16500 WRITING COORDINATES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 16500 TO 310 KELVIN. PRESSURE: 16500 -362.477 -27.8032 218.967 -27.8032 230.665 -35.4699 218.967 -35.4699 149.362 GPRESSURE: 16500 -232.756 73.5657 141.555 -23.9117 351.13 -86.2607 139.235 -108.64 -6.81005 PRESSAVG: 16500 75.7999 15.3338 51.384 15.3338 -68.0754 55.0647 51.384 55.0647 18.9889 GPRESSAVG: 16500 74.3165 13.8935 50.3342 16.494 -67.1376 56.1981 50.5284 54.6359 21.3833 TIMING: 16500 CPU: 155.507, 0.0093918/step Wall: 155.507, 0.0093918/step, 0.217838 hours remaining, 3709.093750 MB of memory in use. ENERGY: 16500 1905.7485 10484.8547 6869.3749 83.5217 -81588.0403 768.4710 0.0000 0.0000 24454.1006 -37021.9688 310.7659 -61476.0694 -36821.8511 310.2124 5.8498 37.1882 349456.9841 8.9044 9.5207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 WRITING COORDINATES TO DCD FILE AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 17000 TO 310 KELVIN. PRESSURE: 17000 -163.585 -192.425 -73.7171 -192.425 -107.613 116.297 -73.7171 116.297 1002.39 GPRESSURE: 17000 -48.5651 -180.854 -191.977 -223.209 -172.164 6.43459 -164.932 -23.7593 1094.88 PRESSAVG: 17000 -5.54501 41.4435 32.6648 41.4435 3.30562 9.48427 32.6648 9.48427 6.45536 GPRESSAVG: 17000 -5.89635 41.123 33.7605 40.9451 2.85101 8.12824 31.7703 9.23261 6.45498 TIMING: 17000 CPU: 160.216, 0.00941769/step Wall: 160.216, 0.00941769/step, 0.21713 hours remaining, 3709.093750 MB of memory in use. ENERGY: 17000 1858.2732 10636.1736 6846.2471 92.9851 -81598.1468 745.3597 0.0000 0.0000 24544.2652 -36874.8429 311.9117 -61419.1081 -36650.3290 310.7833 243.7310 291.3826 349852.9068 1.4053 1.1365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE AT STEP 17500 WRITING COORDINATES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 17500 TO 310 KELVIN. PRESSURE: 17500 453.64 71.028 -298.342 71.028 14.6155 74.7604 -298.342 74.7604 609.721 GPRESSURE: 17500 158.2 103.387 -195.751 -45.5706 269.072 199.002 -224.7 14.1027 623.187 PRESSAVG: 17500 -25.3265 47.2628 34.9803 47.2628 41.4713 10.8959 34.9803 10.8959 -7.68552 GPRESSAVG: 17500 -24.4516 47.8117 36.6057 45.9089 41.4958 10.4469 36.6602 10.6378 -7.77107 TIMING: 17500 CPU: 164.939, 0.00944582/step Wall: 164.939, 0.00944582/step, 0.216467 hours remaining, 3709.093750 MB of memory in use. ENERGY: 17500 1918.3920 10358.9910 6914.4510 77.1035 -81611.2382 747.1745 0.0000 0.0000 24506.6115 -37088.5146 311.4332 -61595.1262 -36939.8114 311.0186 359.3256 350.1529 349481.0745 2.8198 3.0911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 184.449 LDB: ============== END OF LOAD BALANCING =============== 184.449 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 184.452 LDB: ============= START OF LOAD BALANCING ============== 184.83 LDB: Largest compute 498 load 0.040542 is 12.3% of average load 0.330722 LDB: Average compute 0.011259 is 3.4% of average load 0.330722 LDB: TIME 184.832 LOAD: AVG 0.330722 MAX 0.363767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3709.09 MB LDB: TIME 184.835 LOAD: AVG 0.330722 MAX 0.363767 PROXIES: TOTAL 1102 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3709.09 MB LDB: TIME 184.839 LOAD: AVG 0.330722 MAX 0.348661 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3709.09 MB LDB: ============== END OF LOAD BALANCING =============== 184.841 LDB: =============== DONE WITH MIGRATION ================ 184.843 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 18000 TO 310 KELVIN. PRESSURE: 18000 -469.767 -70.0194 -273.887 -70.0194 173.597 570.058 -273.887 570.058 -479.078 GPRESSURE: 18000 -446.595 -138.102 -263.347 -49.655 165.918 471.341 -199.019 661.854 -432.305 PRESSAVG: 18000 17.529 42.6914 62.4151 42.6914 8.20441 10.2513 62.4151 10.2513 -4.34633 GPRESSAVG: 18000 17.8585 40.7961 62.8108 43.5507 7.05747 8.25459 62.7776 12.7139 -4.74681 TIMING: 18000 CPU: 169.62, 0.00936134/step Wall: 169.62, 0.00936134/step, 0.213231 hours remaining, 3709.093750 MB of memory in use. ENERGY: 18000 1912.3942 10483.8189 7019.3985 80.9318 -81301.4223 514.6465 0.0000 0.0000 24496.9822 -36793.2503 311.3108 -61290.2325 -36549.0854 310.3125 -258.4159 -237.6607 349426.2945 7.1290 6.7230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE AT STEP 18500 WRITING COORDINATES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 18500 TO 310 KELVIN. PRESSURE: 18500 -734.816 224.711 -190.743 224.711 -590.075 30.2681 -190.743 30.2681 -611.285 GPRESSURE: 18500 -762.929 263.341 -100.39 175.333 -534.649 235.257 -21.1919 171.053 -565.978 PRESSAVG: 18500 -123.598 9.1916 -8.61605 9.1916 -104.871 36.2236 -8.61605 36.2236 -11.3098 GPRESSAVG: 18500 -121.654 7.71737 -8.39345 10.2857 -104.531 34.9227 -8.07374 35.7115 -11.8601 TIMING: 18500 CPU: 174.295, 0.0093507/step Wall: 174.295, 0.0093507/step, 0.211689 hours remaining, 3709.093750 MB of memory in use. ENERGY: 18500 1923.4619 10444.0342 6899.3074 89.5645 -81021.3683 433.8253 0.0000 0.0000 24490.8962 -36740.2788 311.2335 -61231.1750 -36552.0994 311.1988 -645.3923 -621.1854 351174.2381 -79.9265 -79.3485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 WRITING COORDINATES TO DCD FILE AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 19000 TO 310 KELVIN. PRESSURE: 19000 -213.89 -91.9866 225.72 -91.9866 -340.189 122.502 225.72 122.502 -378.885 GPRESSURE: 19000 -230.091 -58.6582 48.6078 -28.0636 -286.933 109.019 283.189 150.112 -339.011 PRESSAVG: 19000 -194.127 0.131057 51.9905 0.131057 -104.135 46.5738 51.9905 46.5738 -2.32295 GPRESSAVG: 19000 -193.444 1.1304 51.2438 1.97936 -103.755 46.2885 53.8905 46.6514 -1.37345 TIMING: 19000 CPU: 178.971, 0.00935187/step Wall: 178.971, 0.00935187/step, 0.210417 hours remaining, 3709.093750 MB of memory in use. ENERGY: 19000 1886.2846 10520.5965 6920.2773 95.4663 -81125.1093 359.4728 0.0000 0.0000 24299.3959 -37043.6159 308.7999 -61343.0119 -36851.0558 310.3192 -310.9878 -285.3450 350794.7995 -100.1948 -99.5240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 199.394 LDB: ============== END OF LOAD BALANCING =============== 199.394 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 199.396 LDB: ============= START OF LOAD BALANCING ============== 199.768 LDB: Largest compute 952 load 0.040435 is 12.3% of average load 0.329935 LDB: Average compute 0.011263 is 3.4% of average load 0.329935 LDB: TIME 199.772 LOAD: AVG 0.329935 MAX 0.356614 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3709.09 MB LDB: TIME 199.773 LOAD: AVG 0.329935 MAX 0.356614 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3709.09 MB LDB: TIME 199.777 LOAD: AVG 0.329935 MAX 0.347642 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3709.09 MB LDB: ============== END OF LOAD BALANCING =============== 199.779 LDB: =============== DONE WITH MIGRATION ================ 199.78 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 19500 WRITING COORDINATES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 19500 TO 310 KELVIN. PRESSURE: 19500 -204.672 259.094 22.3853 259.094 48.0879 -113.541 22.3853 -113.541 -646.868 GPRESSURE: 19500 28.2233 44.7747 -19.717 204.071 0.845947 115.152 -41.5958 -288.405 -649.24 PRESSAVG: 19500 -91.637 -40.9906 46.416 -40.9906 -77.1752 -12.9065 46.416 -12.9065 8.95095 GPRESSAVG: 19500 -91.1952 -41.2696 47.2187 -41.3857 -77.5259 -11.4015 46.24 -10.662 8.52726 TIMING: 19500 CPU: 183.633, 0.00932423/step Wall: 183.633, 0.00932423/step, 0.2085 hours remaining, 3709.093750 MB of memory in use. ENERGY: 19500 1916.6897 10486.6587 6939.8495 92.1873 -81218.7956 517.6170 0.0000 0.0000 24626.8622 -36638.9312 312.9614 -61265.7935 -36457.6608 310.6369 -267.8175 -206.7235 350492.1340 -53.2871 -53.3979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20000 TO 310 KELVIN. PRESSURE: 20000 247.428 -253.328 218.772 -253.328 -57.7286 276.276 218.772 276.276 515.724 GPRESSURE: 20000 249.263 -268.664 344.594 -127.167 -6.07383 254.105 187.292 123.571 607.993 PRESSAVG: 20000 -31.8323 4.82866 20.6774 4.82866 -17.1456 7.51236 20.6774 7.51236 7.5925 GPRESSAVG: 20000 -30.888 4.25444 19.8316 6.62792 -16.1169 7.56941 21.1247 8.50419 6.99957 TIMING: 20000 CPU: 188.275, 0.0092839/step Wall: 188.275, 0.0092839/step, 0.206309 hours remaining, 3709.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 1904.2319 10468.6512 6937.8966 97.4077 -81274.0568 739.3576 0.0000 0.0000 24497.9779 -36628.5338 311.3235 -61126.5118 -36425.8251 311.1844 235.1412 283.7274 349919.1048 -13.7951 -13.3351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20500 TO 310 KELVIN. PRESSURE: 20500 211.768 -235.623 48.6018 -235.623 111.289 79.4151 48.6018 79.4151 431.548 GPRESSURE: 20500 84.7469 -209.062 234.503 -78.8038 110.211 198.351 -87.3904 -112.53 548.028 PRESSAVG: 20500 -17.3427 -19.6888 45.7156 -19.6888 36.4469 51.5034 45.7156 51.5034 3.94854 GPRESSAVG: 20500 -16.9537 -18.5441 45.0154 -20.3637 36.2632 52.6515 43.4525 49.9628 3.96874 TIMING: 20500 CPU: 192.947, 0.00934433/step Wall: 192.947, 0.00934433/step, 0.206354 hours remaining, 3709.093750 MB of memory in use. ENERGY: 20500 1944.1499 10341.3018 6942.0768 89.9895 -81393.8840 842.7837 0.0000 0.0000 24351.2787 -36882.3037 309.4592 -61233.5823 -36717.9061 311.3133 251.5353 247.6621 350206.7927 7.6843 7.7594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 214.295 LDB: ============== END OF LOAD BALANCING =============== 214.295 LDB: =============== DONE WITH MIGRATION ================ 214.296 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 214.664 LDB: Largest compute 952 load 0.042754 is 13.0% of average load 0.328173 LDB: Average compute 0.011205 is 3.4% of average load 0.328173 LDB: TIME 214.667 LOAD: AVG 0.328173 MAX 0.357396 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3709.09 MB LDB: TIME 214.669 LOAD: AVG 0.328173 MAX 0.357396 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3709.09 MB LDB: TIME 214.673 LOAD: AVG 0.328173 MAX 0.345951 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3709.09 MB LDB: ============== END OF LOAD BALANCING =============== 214.676 LDB: =============== DONE WITH MIGRATION ================ 214.677 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 21000 TO 310 KELVIN. PRESSURE: 21000 -478.069 -203.945 -294.681 -203.945 -344.04 -2.83472 -294.681 -2.83472 -551.987 GPRESSURE: 21000 -352.121 -199.076 -379.218 -303.893 -341.347 131.963 -455.983 208.351 -549.358 PRESSAVG: 21000 -85.6519 -13.8771 29.6768 -13.8771 60.6001 26.0561 29.6768 26.0561 5.19396 GPRESSAVG: 21000 -86.4221 -16.7741 28.2443 -14.7356 59.7406 28.2342 30.7198 26.2723 5.77713 TIMING: 21000 CPU: 197.621, 0.00934747/step Wall: 197.621, 0.00934747/step, 0.205125 hours remaining, 3709.093750 MB of memory in use. ENERGY: 21000 1920.0488 10422.9213 6982.0359 94.6175 -80925.1900 413.6732 0.0000 0.0000 24714.5263 -36377.3669 314.0754 -61091.8932 -36052.7018 309.5794 -458.0322 -414.2755 351418.6508 -6.6193 -6.9681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE AT STEP 21500 WRITING COORDINATES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 21500 TO 310 KELVIN. PRESSURE: 21500 177.74 -63.7521 -28.3885 -63.7521 -749.854 362.874 -28.3885 362.874 309.154 GPRESSURE: 21500 71.5297 -77.4426 -134.845 -64.7629 -588.507 411.06 -22.6992 407.345 259.09 PRESSAVG: 21500 -118.742 -29.9526 27.4477 -29.9526 -53.7466 68.2331 27.4477 68.2331 -5.10752 GPRESSAVG: 21500 -118.619 -28.2989 28.2586 -28.5607 -53.3212 67.2969 28.0342 68.4625 -4.44101 TIMING: 21500 CPU: 202.325, 0.00940801/step Wall: 202.325, 0.00940801/step, 0.205147 hours remaining, 3715.093750 MB of memory in use. ENERGY: 21500 1909.9053 10504.8940 6912.4014 95.9646 -81021.5809 404.4955 0.0000 0.0000 24417.7940 -36776.1261 310.3045 -61193.9201 -36543.5313 311.3276 -87.6533 -85.9625 350231.9643 -59.1986 -58.7938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 WRITING COORDINATES TO DCD FILE AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 22000 TO 310 KELVIN. PRESSURE: 22000 534.574 -205.668 -192.117 -205.668 205.448 193.41 -192.117 193.41 -146.539 GPRESSURE: 22000 467.947 -432.019 -10.9709 -116.866 348.534 162.3 -251.061 45.0655 -132.527 PRESSAVG: 22000 -54.5854 26.9685 33.5141 26.9685 -139.241 23.6693 33.5141 23.6693 3.33295 GPRESSAVG: 22000 -54.4282 25.2088 32.9344 28.3283 -138.691 23.8703 32.9034 22.1988 2.88106 TIMING: 22000 CPU: 207.089, 0.00952736/step Wall: 207.089, 0.00952737/step, 0.206426 hours remaining, 3721.093750 MB of memory in use. ENERGY: 22000 1944.4758 10360.0058 7016.5973 86.9862 -81329.0770 776.2845 0.0000 0.0000 24299.6535 -36845.0739 308.8032 -61144.7274 -36782.3704 310.7887 197.8278 227.9846 351001.7633 -63.4977 -63.4127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE AT STEP 22500 WRITING COORDINATES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 22500 TO 310 KELVIN. PRESSURE: 22500 -204.422 -448.456 308.457 -448.456 -221.744 150.07 308.457 150.07 159.586 GPRESSURE: 22500 -19.1118 -473.442 134.359 -451.401 -171.193 91.7916 234.258 118.924 120.411 PRESSAVG: 22500 -84.6928 -37.7586 38.5524 -37.7586 -92.1423 -33.0186 38.5524 -33.0186 -8.58186 GPRESSAVG: 22500 -81.8253 -35.4956 38.4021 -38.6989 -93.9771 -33.6908 37.8898 -30.3525 -9.03784 TIMING: 22500 CPU: 211.776, 0.00937576/step Wall: 211.776, 0.00937576/step, 0.201839 hours remaining, 3721.093750 MB of memory in use. ENERGY: 22500 1925.3683 10398.1132 7026.3200 81.2279 -81355.0041 708.1914 0.0000 0.0000 24371.3910 -36844.3924 309.7148 -61215.7834 -36630.9603 309.8075 -88.8600 -23.2978 350654.0994 -61.8057 -61.6134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 229.423 LDB: ============== END OF LOAD BALANCING =============== 229.423 LDB: =============== DONE WITH MIGRATION ================ 229.424 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 229.794 LDB: Largest compute 3013 load 0.041591 is 12.7% of average load 0.327887 LDB: Average compute 0.011205 is 3.4% of average load 0.327887 LDB: TIME 229.796 LOAD: AVG 0.327887 MAX 0.355593 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3721.09 MB LDB: TIME 229.799 LOAD: AVG 0.327887 MAX 0.355593 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3721.09 MB LDB: TIME 229.801 LOAD: AVG 0.327887 MAX 0.345711 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3721.09 MB LDB: ============== END OF LOAD BALANCING =============== 229.804 LDB: =============== DONE WITH MIGRATION ================ 229.806 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 23000 TO 310 KELVIN. PRESSURE: 23000 4.08462 -110.872 46.7601 -110.872 -68.3531 -451.542 46.7601 -451.542 -600.251 GPRESSURE: 23000 -27.3965 -92.5309 3.92164 -123.172 -23.9852 -511.841 69.3991 -160.771 -558.766 PRESSAVG: 23000 -1.88053 -22.9306 36.8566 -22.9306 -0.366825 -52.7885 36.8566 -52.7885 6.99805 GPRESSAVG: 23000 -2.43293 -24.3828 35.8567 -23.3903 0.292287 -52.5271 37.0454 -51.9323 7.21046 TIMING: 23000 CPU: 216.452, 0.00935092/step Wall: 216.452, 0.00935092/step, 0.200006 hours remaining, 3721.093750 MB of memory in use. ENERGY: 23000 1895.4818 10606.3329 6905.6654 91.2525 -81286.6042 679.3832 0.0000 0.0000 24378.9774 -36729.5111 309.8112 -61108.4885 -36517.3894 310.6287 -221.5064 -203.3825 350731.9831 1.5836 1.6899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE AT STEP 23500 WRITING COORDINATES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 23500 TO 310 KELVIN. PRESSURE: 23500 -85.8393 275.966 203.773 275.966 479.452 354.327 203.773 354.327 47.429 GPRESSURE: 23500 -157.339 293.336 343.526 266.545 533.658 376.315 194.71 262.055 102.142 PRESSAVG: 23500 -95.3945 -28.3669 70.3274 -28.3669 -16.4118 30.8073 70.3274 30.8073 15.4927 GPRESSAVG: 23500 -97.5186 -27.1068 69.5621 -28.0314 -16.4485 29.7447 71.0703 30.4026 14.2103 TIMING: 23500 CPU: 221.165, 0.00942555/step Wall: 221.165, 0.00942555/step, 0.200293 hours remaining, 3721.093750 MB of memory in use. ENERGY: 23500 1948.8610 10486.2346 6896.8035 91.0347 -81110.3532 434.5576 0.0000 0.0000 24256.6990 -36996.1629 308.2573 -61252.8619 -36874.2711 311.1354 147.0138 159.4868 350349.0440 -32.1045 -33.2523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 WRITING COORDINATES TO DCD FILE AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 24000 TO 310 KELVIN. PRESSURE: 24000 -1.02025 358.241 -203.4 358.241 206.687 -311.167 -203.4 -311.167 630.715 GPRESSURE: 24000 -105.433 307.582 -112.13 351.088 283.888 -192.139 -308.329 -303.872 726.159 PRESSAVG: 24000 -82.1528 -61.4097 -97.4233 -61.4097 -23.7082 10.7407 -97.4233 10.7407 18.7099 GPRESSAVG: 24000 -83.0107 -61.0392 -96.5452 -62.2219 -24.3922 10.3327 -95.2972 12.4077 20.814 TIMING: 24000 CPU: 225.881, 0.00943226/step Wall: 225.881, 0.00943226/step, 0.199125 hours remaining, 3721.093750 MB of memory in use. ENERGY: 24000 1893.2402 10513.1947 6979.7315 91.9867 -81286.9111 573.8101 0.0000 0.0000 24159.3999 -37075.5479 307.0208 -61234.9479 -36971.4089 309.6897 278.7939 301.5380 349819.6026 -29.0504 -28.8630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 244.47 LDB: ============== END OF LOAD BALANCING =============== 244.47 LDB: =============== DONE WITH MIGRATION ================ 244.471 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 244.845 LDB: Largest compute 1458 load 0.041059 is 12.5% of average load 0.329771 LDB: Average compute 0.011237 is 3.4% of average load 0.329771 LDB: TIME 244.848 LOAD: AVG 0.329771 MAX 0.367186 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3721.09 MB LDB: TIME 244.851 LOAD: AVG 0.329771 MAX 0.367186 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3721.09 MB LDB: TIME 244.855 LOAD: AVG 0.329771 MAX 0.347727 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3721.09 MB LDB: ============== END OF LOAD BALANCING =============== 244.857 LDB: =============== DONE WITH MIGRATION ================ 244.859 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 24500 WRITING COORDINATES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 24500 TO 310 KELVIN. PRESSURE: 24500 244.69 280.389 279.968 280.389 35.3567 334.349 279.968 334.349 -454.068 GPRESSURE: 24500 281.986 196.083 354.478 112.334 38.5034 273.948 364.783 241.899 -464.907 PRESSAVG: 24500 -135.428 10.8845 6.75839 10.8845 -45.7666 -31.2191 6.75839 -31.2191 -0.19384 GPRESSAVG: 24500 -136.414 9.65612 6.37859 12.2794 -46.1333 -31.3941 5.24389 -32.127 0.769206 TIMING: 24500 CPU: 230.565, 0.00936751/step Wall: 230.565, 0.00936751/step, 0.196458 hours remaining, 3721.093750 MB of memory in use. ENERGY: 24500 1937.3668 10485.5297 7003.8661 95.7933 -81346.8477 456.9847 0.0000 0.0000 24466.9140 -36900.3931 310.9287 -61367.3071 -36647.5893 309.2682 -58.0072 -48.1392 349422.3143 -60.4628 -60.5926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 WRITING COORDINATES TO DCD FILE AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 25000 TO 310 KELVIN. PRESSURE: 25000 -228.446 -439.627 -37.6884 -439.627 -1.73617 -229.411 -37.6884 -229.411 328.672 GPRESSURE: 25000 -102.975 -324.573 -11.8381 -429.309 -32.5627 -106.89 91.5328 -241.521 256.03 PRESSAVG: 25000 -23.6065 -46.203 19.7823 -46.203 47.0768 -19.7625 19.7823 -19.7625 -14.0511 GPRESSAVG: 25000 -23.799 -47.1512 19.702 -44.2197 47.6923 -19.3144 20.3516 -18.8992 -14.12 TIMING: 25000 CPU: 235.229, 0.00932917/step Wall: 235.229, 0.00932917/step, 0.194358 hours remaining, 3721.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25000 1899.8026 10443.9009 6911.6472 85.7386 -81180.1580 448.0433 0.0000 0.0000 24296.9316 -37094.0938 308.7686 -61391.0253 -36989.6100 309.7286 32.8301 40.1640 349472.2361 3.1397 3.2578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE AT STEP 25500 WRITING COORDINATES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 25500 TO 310 KELVIN. PRESSURE: 25500 37.0909 11.7074 -174.377 11.7074 205.173 217.969 -174.377 217.969 -581.317 GPRESSURE: 25500 46.4872 74.7372 -291.365 34.0677 203.704 115.733 -59.1604 190.423 -456.098 PRESSAVG: 25500 57.5787 2.24538 23.8787 2.24538 91.6632 -0.808307 23.8787 -0.808307 -0.543413 GPRESSAVG: 25500 59.4892 1.84144 22.9473 3.67877 91.506 -1.9375 22.6221 -0.16411 -0.460279 TIMING: 25500 CPU: 239.889, 0.00931996/step Wall: 239.889, 0.00931996/step, 0.192871 hours remaining, 3721.093750 MB of memory in use. ENERGY: 25500 1913.9492 10525.2496 6978.2596 97.4447 -81610.5754 680.0617 0.0000 0.0000 24575.8568 -36839.7539 312.3132 -61415.6107 -36533.2170 309.5847 -113.0177 -68.6357 349106.6404 49.5662 50.1783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 259.398 LDB: ============== END OF LOAD BALANCING =============== 259.398 LDB: =============== DONE WITH MIGRATION ================ 259.399 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 259.773 LDB: Largest compute 3013 load 0.043523 is 13.1% of average load 0.331215 LDB: Average compute 0.011303 is 3.4% of average load 0.331215 LDB: TIME 259.776 LOAD: AVG 0.331215 MAX 0.365058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3721.09 MB LDB: TIME 259.778 LOAD: AVG 0.331215 MAX 0.365058 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3721.09 MB LDB: TIME 259.781 LOAD: AVG 0.331215 MAX 0.349134 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3721.09 MB LDB: ============== END OF LOAD BALANCING =============== 259.784 LDB: =============== DONE WITH MIGRATION ================ 259.787 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 26000 TO 310 KELVIN. PRESSURE: 26000 294.812 211.664 -339.22 211.664 -589.524 -82.4409 -339.22 -82.4409 219.63 GPRESSURE: 26000 319.496 208.769 -301.857 49.3229 -456.996 -141.003 -218.031 -66.5941 183.916 PRESSAVG: 26000 2.82152 11.2564 -7.79983 11.2564 76.5542 25.4647 -7.79983 25.4647 2.71071 GPRESSAVG: 26000 0.945952 10.2239 -8.7397 9.03314 77.3246 24.4561 -7.99318 26.3359 4.56189 TIMING: 26000 CPU: 244.559, 0.0093401/step Wall: 244.559, 0.0093401/step, 0.191991 hours remaining, 3727.093750 MB of memory in use. ENERGY: 26000 1931.9378 10453.1361 6935.7589 82.9209 -81437.2852 525.1190 0.0000 0.0000 24406.0569 -37102.3556 310.1553 -61508.4124 -36936.7467 311.1348 -25.0272 15.4723 348611.2649 27.3621 27.6108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE AT STEP 26500 WRITING COORDINATES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 26500 TO 310 KELVIN. PRESSURE: 26500 295.183 -297.612 79.2131 -297.612 138.677 275.997 79.2131 275.997 474.876 GPRESSURE: 26500 322.679 -255.803 5.82647 -257.507 136.347 310.117 318.713 256.683 479.347 PRESSAVG: 26500 12.886 -39.2715 -3.36218 -39.2715 101.28 -3.4211 -3.36218 -3.4211 16.4687 GPRESSAVG: 26500 14.2569 -39.9409 -3.06756 -38.7926 100.675 -3.39078 -3.64265 -5.12937 15.2436 TIMING: 26500 CPU: 249.221, 0.00932283/step Wall: 249.221, 0.00932283/step, 0.190341 hours remaining, 3727.093750 MB of memory in use. ENERGY: 26500 1920.9555 10484.8954 6904.7544 80.6927 -81400.8871 564.3752 0.0000 0.0000 24344.3184 -37100.8955 309.3708 -61445.2139 -36996.7603 310.8818 302.9119 312.7912 349347.7171 43.5448 43.3919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26500 WRITING COORDINATES TO DCD FILE AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 27000 TO 310 KELVIN. PRESSURE: 27000 -668.279 99.43 -244.35 99.43 -166.639 42.8332 -244.35 42.8332 -721.386 GPRESSURE: 27000 -526.133 204.476 -347.396 -26.5899 -162.013 -39.7612 -2.07553 128.294 -798.329 PRESSAVG: 27000 8.27888 -5.68375 47.28 -5.68375 31.4719 5.39563 47.28 5.39563 18.1929 GPRESSAVG: 27000 7.17122 -5.856 48.8162 -5.5279 30.8952 4.23726 47.5927 6.22891 17.4113 TIMING: 27000 CPU: 253.869, 0.00929704/step Wall: 253.869, 0.00929704/step, 0.188523 hours remaining, 3727.093750 MB of memory in use. ENERGY: 27000 1887.7263 10302.4038 6908.4031 96.4685 -81529.9182 652.4929 0.0000 0.0000 24307.1478 -37375.2758 308.8984 -61682.4236 -37103.7254 308.8502 -518.7678 -495.4918 350359.5695 19.3146 18.4926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 274.308 LDB: ============== END OF LOAD BALANCING =============== 274.308 LDB: =============== DONE WITH MIGRATION ================ 274.309 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 274.683 LDB: Largest compute 163 load 0.042640 is 12.9% of average load 0.330124 LDB: Average compute 0.011250 is 3.4% of average load 0.330124 LDB: TIME 274.687 LOAD: AVG 0.330124 MAX 0.358051 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.09 MB LDB: TIME 274.688 LOAD: AVG 0.330124 MAX 0.358051 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3727.09 MB LDB: TIME 274.693 LOAD: AVG 0.330124 MAX 0.348033 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3727.09 MB LDB: ============== END OF LOAD BALANCING =============== 274.695 LDB: =============== DONE WITH MIGRATION ================ 274.697 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 27500 WRITING COORDINATES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 27500 TO 310 KELVIN. PRESSURE: 27500 269.659 -86.6169 373.435 -86.6169 -389.925 -40.9357 373.435 -40.9357 -462.644 GPRESSURE: 27500 417.333 32.8527 576.123 36.3225 -432.332 94.5138 439.826 59.4627 -523.161 PRESSAVG: 27500 -30.4375 6.6277 79.8888 6.6277 -56.557 32.2655 79.8888 32.2655 6.61477 GPRESSAVG: 27500 -30.1166 8.87908 79.1565 7.85376 -57.2896 33.4024 81.3782 33.3508 6.80512 TIMING: 27500 CPU: 258.568, 0.00939881/step Wall: 258.568, 0.00939881/step, 0.189282 hours remaining, 3727.093750 MB of memory in use. ENERGY: 27500 1939.0514 10485.7678 6933.3900 96.5128 -81384.3179 511.8767 0.0000 0.0000 24200.4761 -37217.2431 307.5428 -61417.7192 -37085.2974 308.7834 -194.3034 -179.3865 350588.9773 -26.7932 -26.8670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27500 WRITING COORDINATES TO DCD FILE AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 28000 TO 310 KELVIN. PRESSURE: 28000 434.02 135.829 -186.716 135.829 313.007 -339.908 -186.716 -339.908 380.438 GPRESSURE: 28000 597.183 60.3388 -129.219 215.355 159.108 -287.821 -21.9644 -69.4447 412.251 PRESSAVG: 28000 -108.282 77.6621 104.47 77.6621 -61.9755 -13.9483 104.47 -13.9483 -4.47374 GPRESSAVG: 28000 -106.214 76.4224 103.824 76.3179 -60.9395 -13.0631 106.69 -13.1767 -5.81184 TIMING: 28000 CPU: 263.313, 0.00948906/step Wall: 263.313, 0.00948906/step, 0.189781 hours remaining, 3727.093750 MB of memory in use. ENERGY: 28000 1904.2668 10360.2379 6931.2023 84.3539 -81310.7095 462.6197 0.0000 0.0000 24362.0984 -37205.9305 309.5967 -61568.0289 -36978.2487 308.3171 375.8218 389.5141 348427.5256 -58.2438 -57.6550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE AT STEP 28500 WRITING COORDINATES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 28500 TO 310 KELVIN. PRESSURE: 28500 291.757 6.891 -37.1918 6.891 465.149 315.424 -37.1918 315.424 488.238 GPRESSURE: 28500 359.938 159.783 -28.3896 -41.6919 453.504 295.353 -43.8783 214.949 566.362 PRESSAVG: 28500 -40.5367 30.2194 6.08019 30.2194 -41.2886 5.44421 6.08019 5.44421 11.8216 GPRESSAVG: 28500 -40.6583 31.0075 5.47788 28.4386 -42.8968 5.25455 5.17865 6.01697 12.7406 TIMING: 28500 CPU: 267.973, 0.00932027/step Wall: 267.973, 0.00932027/step, 0.185111 hours remaining, 3733.093750 MB of memory in use. ENERGY: 28500 1878.3382 10399.4878 6919.3895 86.8725 -81470.7416 672.3914 0.0000 0.0000 24405.3842 -37108.8779 310.1468 -61514.2622 -36941.2836 309.7567 415.0481 459.9344 348892.4114 -23.3346 -23.6048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 289.346 LDB: ============== END OF LOAD BALANCING =============== 289.347 LDB: =============== DONE WITH MIGRATION ================ 289.347 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 289.72 LDB: Largest compute 586 load 0.040283 is 12.2% of average load 0.330656 LDB: Average compute 0.011273 is 3.4% of average load 0.330656 LDB: TIME 289.724 LOAD: AVG 0.330656 MAX 0.359134 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3733.09 MB LDB: TIME 289.725 LOAD: AVG 0.330656 MAX 0.359134 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3733.09 MB LDB: TIME 289.728 LOAD: AVG 0.330656 MAX 0.348415 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3733.09 MB LDB: ============== END OF LOAD BALANCING =============== 289.73 LDB: =============== DONE WITH MIGRATION ================ 289.733 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 29000 TO 310 KELVIN. PRESSURE: 29000 -185.421 -15.3653 -90.3298 -15.3653 -323.113 -340.682 -90.3298 -340.682 47.8222 GPRESSURE: 29000 -29.5889 -41.371 64.5046 -135.21 -440.002 -245.347 -39.7694 -373.121 68.0293 PRESSAVG: 29000 -13.869 33.8973 22.3171 33.8973 -17.3034 24.2908 22.3171 24.2908 -8.16416 GPRESSAVG: 29000 -12.8627 34.07 20.2984 34.8586 -16.5382 24.456 23.0165 24.6965 -7.77967 TIMING: 29000 CPU: 272.684, 0.00942163/step Wall: 272.684, 0.00942163/step, 0.185815 hours remaining, 3733.093750 MB of memory in use. ENERGY: 29000 1943.8248 10377.3695 6939.9218 90.1643 -81541.9353 609.7488 0.0000 0.0000 24495.8927 -37085.0135 311.2970 -61580.9062 -36816.0866 310.0636 -153.5703 -133.8537 349123.2136 -13.1122 -12.3935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE AT STEP 29500 WRITING COORDINATES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 29500 TO 310 KELVIN. PRESSURE: 29500 -82.6714 223.005 297.693 223.005 -39.0644 160.598 297.693 160.598 316.63 GPRESSURE: 29500 17.1187 145.948 233.013 67.7097 -30.7505 13.9234 271.15 -76.4477 354.942 PRESSAVG: 29500 -53.1472 19.9402 -11.5077 19.9402 -60.9139 38.5644 -11.5077 38.5644 5.15612 GPRESSAVG: 29500 -52.6435 20.9238 -12.1774 18.3234 -59.1123 41.8223 -12.3945 35.1811 4.44677 TIMING: 29500 CPU: 277.357, 0.00934628/step Wall: 277.357, 0.00934628/step, 0.183031 hours remaining, 3733.093750 MB of memory in use. ENERGY: 29500 1871.9018 10525.9345 6970.0178 83.2619 -81286.9647 523.5456 0.0000 0.0000 24470.7224 -36841.5807 310.9771 -61312.3030 -36616.3276 310.8745 64.9648 113.7701 349083.1657 -36.3016 -35.7697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29500 WRITING COORDINATES TO DCD FILE AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 30000 TO 310 KELVIN. PRESSURE: 30000 -105.275 32.1232 63.3937 32.1232 -158.165 -239.667 63.3937 -239.667 44.7582 GPRESSURE: 30000 -158.912 -135.143 -43.5396 -64.7935 -6.18692 -28.8629 1.5455 -164.079 48.6631 PRESSAVG: 30000 -19.8987 -62.9399 13.8301 -62.9399 -103.855 22.8888 13.8301 22.8888 7.38965 GPRESSAVG: 30000 -17.9085 -62.9928 13.1281 -61.9676 -104.592 21.1346 14.7632 26.4082 6.40922 TIMING: 30000 CPU: 282.043, 0.00937137/step Wall: 282.043, 0.00937137/step, 0.182221 hours remaining, 3733.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30000 1957.9035 10489.4499 6903.2762 93.2116 -81547.7321 840.5598 0.0000 0.0000 24483.3208 -36780.0102 311.1372 -61263.3311 -36604.9334 311.0483 -72.8939 -38.8121 350751.7145 -38.7880 -38.6970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE AT STEP 30500 WRITING COORDINATES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 30500 TO 310 KELVIN. PRESSURE: 30500 -79.7951 6.85584 -116.814 6.85584 -970.74 77.4412 -116.814 77.4412 -241.84 GPRESSURE: 30500 -18.1203 40.7221 -136.197 -162.164 -899.533 295.236 -57.7761 -271.069 -252.603 PRESSAVG: 30500 -107.789 17.642 -2.12645 17.642 -95.3189 -4.58527 -2.12645 -4.58527 11.3078 GPRESSAVG: 30500 -107.502 15.8227 -2.58811 17.9081 -97.8478 -2.55364 -2.16461 -5.39195 12.8022 TIMING: 30500 CPU: 286.71, 0.00933513/step Wall: 286.71, 0.00933513/step, 0.18022 hours remaining, 3733.093750 MB of memory in use. ENERGY: 30500 1877.9814 10353.3116 6916.9947 89.4252 -81210.7266 512.9760 0.0000 0.0000 24482.9933 -36977.0445 311.1331 -61460.0378 -36759.0639 310.1232 -430.7916 -390.0857 350062.7390 -63.9334 -64.1824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 304.359 LDB: ============== END OF LOAD BALANCING =============== 304.359 LDB: =============== DONE WITH MIGRATION ================ 304.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 304.734 LDB: Largest compute 3104 load 0.042122 is 12.8% of average load 0.329262 LDB: Average compute 0.011251 is 3.4% of average load 0.329262 LDB: TIME 304.737 LOAD: AVG 0.329262 MAX 0.363007 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3733.09 MB LDB: TIME 304.739 LOAD: AVG 0.329262 MAX 0.363007 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3733.09 MB LDB: TIME 304.743 LOAD: AVG 0.329262 MAX 0.347158 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3733.09 MB LDB: ============== END OF LOAD BALANCING =============== 304.745 LDB: =============== DONE WITH MIGRATION ================ 304.748 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 31000 TO 310 KELVIN. PRESSURE: 31000 177.649 -48.9525 -117.683 -48.9525 33.491 -527.044 -117.683 -527.044 191.481 GPRESSURE: 31000 232.909 -116.07 -318.549 28.8041 125.137 -383.943 -172.888 -581.468 116.407 PRESSAVG: 31000 -153.852 0.609564 -1.74706 0.609564 -4.24678 7.67566 -1.74706 7.67566 -8.21139 GPRESSAVG: 31000 -153.524 0.175753 -3.25758 2.53404 -2.43912 9.35165 -0.178475 5.57328 -7.66842 TIMING: 31000 CPU: 291.375, 0.00932836/step Wall: 291.375, 0.00932836/step, 0.178794 hours remaining, 3739.093750 MB of memory in use. ENERGY: 31000 1879.3326 10485.2949 6892.4569 87.6095 -81597.9407 830.0359 0.0000 0.0000 24403.8576 -37019.3533 310.1274 -61423.2108 -36840.2947 309.3435 134.2068 158.1508 351091.6844 -55.4368 -54.5437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE AT STEP 31500 WRITING COORDINATES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 31500 TO 310 KELVIN. PRESSURE: 31500 -67.3975 118.548 135.961 118.548 221.343 45.378 135.961 45.378 -28.3838 GPRESSURE: 31500 -10.4941 124.481 253.918 191.278 122.686 120.265 67.4448 -97.5668 43.2809 PRESSAVG: 31500 -132.677 37.6688 -52.7059 37.6688 -79.6723 40.0643 -52.7059 40.0643 -4.85516 GPRESSAVG: 31500 -132.234 35.4354 -50.7385 38.7296 -77.7401 39.3467 -53.2698 39.7081 -4.62923 TIMING: 31500 CPU: 296.064, 0.00937916/step Wall: 296.064, 0.00937916/step, 0.178465 hours remaining, 3739.093750 MB of memory in use. ENERGY: 31500 1872.0116 10420.2035 6968.7129 88.3034 -81495.3064 705.7902 0.0000 0.0000 24319.4368 -37120.8481 309.0546 -61440.2848 -36948.4746 308.9764 41.8538 51.8244 350393.8990 -72.4014 -71.5344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 WRITING COORDINATES TO DCD FILE AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 32000 TO 310 KELVIN. PRESSURE: 32000 189.001 55.5663 -34.9987 55.5663 718.461 144.594 -34.9987 144.594 505.415 GPRESSURE: 32000 241.841 -60.0968 106.162 7.56491 749.311 70.0416 171.659 284.301 538.346 PRESSAVG: 32000 -136.486 -45.0844 10.3165 -45.0844 -43.6815 10.3296 10.3165 10.3296 3.35779 GPRESSAVG: 32000 -135.452 -47.9987 11.17 -44.5557 -40.7654 11.7459 10.2232 11.2091 3.96459 TIMING: 32000 CPU: 300.708, 0.00928746/step Wall: 300.708, 0.00928746/step, 0.17543 hours remaining, 3739.093750 MB of memory in use. ENERGY: 32000 1859.3766 10434.1706 6908.7796 79.8116 -81281.7122 644.3457 0.0000 0.0000 24570.6011 -36784.6269 312.2464 -61355.2280 -36522.4289 309.7299 470.9590 509.8326 349560.0280 -58.9365 -57.4177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 319.279 LDB: ============== END OF LOAD BALANCING =============== 319.279 LDB: =============== DONE WITH MIGRATION ================ 319.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 319.652 LDB: Largest compute 3050 load 0.040894 is 12.4% of average load 0.330242 LDB: Average compute 0.011244 is 3.4% of average load 0.330242 LDB: TIME 319.655 LOAD: AVG 0.330242 MAX 0.358318 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3739.09 MB LDB: TIME 319.657 LOAD: AVG 0.330242 MAX 0.358318 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3739.09 MB LDB: TIME 319.66 LOAD: AVG 0.330242 MAX 0.34798 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3739.09 MB LDB: ============== END OF LOAD BALANCING =============== 319.662 LDB: =============== DONE WITH MIGRATION ================ 319.664 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 32500 WRITING COORDINATES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 32500 TO 310 KELVIN. PRESSURE: 32500 237.188 -186.06 108.228 -186.06 -188.883 -94.2449 108.228 -94.2449 -56.8624 GPRESSURE: 32500 -69.0222 -75.481 111.306 -15.5323 -103.311 -84.2351 161.929 -184.37 172.917 PRESSAVG: 32500 -34.6778 -27.2205 -34.0752 -27.2205 -117.422 -10.2767 -34.0752 -10.2767 4.09827 GPRESSAVG: 32500 -35.5886 -29.6793 -33.7033 -26.9319 -117.366 -10.0134 -35.0138 -12.1887 4.41948 TIMING: 32500 CPU: 305.375, 0.00933393/step Wall: 305.375, 0.00933393/step, 0.175011 hours remaining, 3739.093750 MB of memory in use. ENERGY: 32500 1885.7072 10438.7393 6924.5762 88.4846 -81329.0979 672.0533 0.0000 0.0000 24250.9965 -37068.5408 308.1848 -61319.5373 -37033.8102 310.1749 -2.8526 0.1947 349074.2205 -49.3337 -49.5116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 WRITING COORDINATES TO DCD FILE AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33000 TO 310 KELVIN. PRESSURE: 33000 401.949 -96.8819 -285.222 -96.8819 -451.24 209.15 -285.222 209.15 -105.789 GPRESSURE: 33000 192.813 9.55418 -234.792 -112.698 -193.774 258.341 -58.7245 238.632 -81.0871 PRESSAVG: 33000 37.3022 31.6642 -63.9856 31.6642 15.3997 33.9073 -63.9856 33.9073 -7.17938 GPRESSAVG: 33000 36.6514 33.2133 -64.2801 29.8235 15.7553 33.6426 -63.497 34.3996 -7.56609 TIMING: 33000 CPU: 310.036, 0.00932285/step Wall: 310.036, 0.00932285/step, 0.173509 hours remaining, 3739.093750 MB of memory in use. ENERGY: 33000 1954.0809 10435.6551 6981.3419 84.5182 -81556.7802 684.0610 0.0000 0.0000 24451.0034 -36966.1196 310.7265 -61417.1230 -36780.6861 308.9093 -51.6935 -27.3494 350394.7411 15.1742 14.9469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE AT STEP 33500 WRITING COORDINATES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33500 TO 310 KELVIN. PRESSURE: 33500 -28.2338 -136.608 -146.985 -136.608 -351.117 58.8878 -146.985 58.8878 -434.977 GPRESSURE: 33500 148.559 -4.67583 -65.0833 -179.126 -466.042 -229.345 60.6384 131.882 -468.957 PRESSAVG: 33500 -0.444107 -15.3424 -87.0954 -15.3424 -24.9767 4.86093 -87.0954 4.86093 -13.3835 GPRESSAVG: 33500 1.43851 -13.9704 -88.323 -14.0349 -25.3705 7.82156 -84.9983 4.38752 -12.7447 TIMING: 33500 CPU: 314.697, 0.00932128/step Wall: 314.697, 0.00932128/step, 0.172185 hours remaining, 3739.093750 MB of memory in use. ENERGY: 33500 1903.6229 10279.8913 6950.5955 97.5844 -81207.3787 531.0218 0.0000 0.0000 24367.8413 -37076.8214 309.6697 -61444.6627 -36957.9584 309.1964 -271.4424 -262.1469 350615.1799 -12.9348 -12.2256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 334.197 LDB: ============== END OF LOAD BALANCING =============== 334.198 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 334.199 LDB: ============= START OF LOAD BALANCING ============== 334.575 LDB: Largest compute 278 load 0.040967 is 12.4% of average load 0.330120 LDB: Average compute 0.011262 is 3.4% of average load 0.330120 LDB: TIME 334.578 LOAD: AVG 0.33012 MAX 0.359305 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3739.09 MB LDB: TIME 334.58 LOAD: AVG 0.33012 MAX 0.359305 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3739.09 MB LDB: TIME 334.583 LOAD: AVG 0.33012 MAX 0.348027 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3739.09 MB LDB: ============== END OF LOAD BALANCING =============== 334.585 LDB: =============== DONE WITH MIGRATION ================ 334.587 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 34000 TO 310 KELVIN. PRESSURE: 34000 -237.874 421.721 -31.65 421.721 -298.735 -28.2683 -31.65 -28.2683 -299.249 GPRESSURE: 34000 -204.087 255.578 -108.526 351.563 -152.933 -99.909 210.714 90.4885 -384.947 PRESSAVG: 34000 71.3538 -13.5897 -13.9805 -13.5897 -76.2346 -13.8283 -13.9805 -13.8283 -2.79128 GPRESSAVG: 34000 71.0379 -12.6047 -13.795 -15.4296 -78.5702 -16.5998 -11.8663 -10.8288 -0.293245 TIMING: 34000 CPU: 319.368, 0.00934171/step Wall: 319.368, 0.00934171/step, 0.171265 hours remaining, 3739.093750 MB of memory in use. ENERGY: 34000 1916.8743 10462.1801 6901.5969 99.0818 -81033.2738 363.7941 0.0000 0.0000 24507.5644 -36782.1821 311.4453 -61289.7465 -36557.0928 310.3660 -278.6194 -247.3225 350531.0418 -2.5574 -2.6085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE AT STEP 34500 WRITING COORDINATES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 34500 TO 310 KELVIN. PRESSURE: 34500 479.457 163.435 69.4828 163.435 155.843 -123.63 69.4828 -123.63 -84.4867 GPRESSURE: 34500 521.609 215.011 -5.22172 108.505 191.828 -39.8357 -82.2463 -155.725 -106.556 PRESSAVG: 34500 40.0848 -11.2858 -1.05488 -11.2858 0.384366 3.71397 -1.05488 3.71397 -2.10019 GPRESSAVG: 34500 41.0306 -9.6891 -1.50381 -12.0535 0.702517 2.78928 -0.979334 3.14708 -1.85058 TIMING: 34500 CPU: 324.296, 0.00985703/step Wall: 324.296, 0.00985703/step, 0.179343 hours remaining, 3739.093750 MB of memory in use. ENERGY: 34500 1949.4316 10551.5639 6907.6333 97.0405 -81215.1319 571.7609 0.0000 0.0000 24359.2094 -36778.4923 309.5600 -61137.7017 -36643.9613 311.5657 183.6045 202.2935 349062.2702 12.7897 13.2942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 WRITING COORDINATES TO DCD FILE AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 35000 TO 310 KELVIN. PRESSURE: 35000 -193.016 283.77 328.88 283.77 154.335 148.498 328.88 148.498 497.606 GPRESSURE: 35000 -257.789 166.007 342.793 254.245 144.967 232.526 235.445 -107.677 626.134 PRESSAVG: 35000 18.7588 72.471 10.6095 72.471 -31.3122 -7.863 10.6095 -7.863 7.08008 GPRESSAVG: 35000 18.45 70.0333 11.3887 73.897 -32.4177 -7.46748 11.9693 -7.18398 6.71815 TIMING: 35000 CPU: 329.001, 0.00940983/step Wall: 329.001, 0.00940983/step, 0.1699 hours remaining, 3739.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35000 1883.2550 10364.9056 6891.7879 85.3162 -81278.3252 551.1231 0.0000 0.0000 24403.5637 -37098.3736 310.1237 -61501.9374 -37014.9717 311.2633 152.9750 171.1041 349571.2807 -1.8244 -2.4165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 349.449 LDB: ============== END OF LOAD BALANCING =============== 349.449 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 349.451 LDB: ============= START OF LOAD BALANCING ============== 349.829 LDB: Largest compute 3050 load 0.039142 is 11.8% of average load 0.330973 LDB: Average compute 0.011270 is 3.4% of average load 0.330973 LDB: TIME 349.832 LOAD: AVG 0.330973 MAX 0.358722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3739.09 MB LDB: TIME 349.834 LOAD: AVG 0.330973 MAX 0.358722 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3739.09 MB LDB: TIME 349.837 LOAD: AVG 0.330973 MAX 0.348892 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3739.09 MB LDB: ============== END OF LOAD BALANCING =============== 349.84 LDB: =============== DONE WITH MIGRATION ================ 349.843 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 35500 WRITING COORDINATES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 35500 TO 310 KELVIN. PRESSURE: 35500 198.022 103.288 107.269 103.288 367.306 -274.318 107.269 -274.318 -356.966 GPRESSURE: 35500 170.179 108.446 -3.95651 105.27 330.68 -250.104 109.118 -233.126 -274.026 PRESSAVG: 35500 -91.2484 13.3548 38.7928 13.3548 -108.026 51.7727 38.7928 51.7727 -3.40033 GPRESSAVG: 35500 -91.7131 13.9091 40.2246 11.5125 -109.284 51.0633 37.0183 49.8373 -0.688456 TIMING: 35500 CPU: 333.709, 0.00941571/step Wall: 333.709, 0.00941571/step, 0.168698 hours remaining, 3739.093750 MB of memory in use. ENERGY: 35500 1898.0344 10460.3732 6927.6286 84.0001 -81248.4424 608.4536 0.0000 0.0000 24319.9409 -36950.0116 309.0610 -61269.9525 -36855.2481 310.7940 69.4539 75.6110 350103.4113 -67.5583 -67.2286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35500 WRITING COORDINATES TO DCD FILE AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 36000 TO 310 KELVIN. PRESSURE: 36000 400.794 -300.987 -165.653 -300.987 -116.419 17.3392 -165.653 17.3392 373.651 GPRESSURE: 36000 389.64 -77.654 -307.796 -404.284 -31.6675 136.17 71.6221 -255.204 332.482 PRESSAVG: 36000 115.191 -29.8309 -15.2136 -29.8309 -28.6702 54.5427 -15.2136 54.5427 -5.90579 GPRESSAVG: 36000 116.877 -28.9257 -15.5012 -30.4444 -29.5871 53.0225 -12.7173 55.7327 -6.6228 TIMING: 36000 CPU: 338.379, 0.00933899/step Wall: 338.379, 0.00933899/step, 0.166027 hours remaining, 3739.093750 MB of memory in use. ENERGY: 36000 1907.3002 10423.5134 6931.9706 95.3846 -81473.5240 712.2293 0.0000 0.0000 24208.5534 -37194.5726 307.6454 -61403.1261 -37124.0999 310.6059 219.3420 230.1513 349311.7869 26.8718 26.8890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE AT STEP 36500 WRITING COORDINATES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 36500 TO 310 KELVIN. PRESSURE: 36500 88.4459 71.8242 -236.577 71.8242 -71.7196 291.915 -236.577 291.915 -403.601 GPRESSURE: 36500 130.538 196.408 -218.954 265.622 89.7088 304.006 -151.663 380.583 -489.815 PRESSAVG: 36500 -50.0739 -32.8268 9.88413 -32.8268 -11.1444 47.0529 9.88413 47.0529 -2.36222 GPRESSAVG: 36500 -49.6286 -34.5504 8.93253 -30.3512 -11.7248 48.404 9.61535 46.2476 -0.635534 TIMING: 36500 CPU: 343.069, 0.00938041/step Wall: 343.069, 0.00938041/step, 0.16546 hours remaining, 3739.093750 MB of memory in use. ENERGY: 36500 1876.4937 10525.4238 6886.8976 86.3931 -81627.2823 765.2924 0.0000 0.0000 24483.1386 -37003.6430 311.1349 -61486.7817 -36783.8662 309.9109 -128.9583 -89.8562 349415.5699 -21.1935 -20.6630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 364.452 LDB: ============== END OF LOAD BALANCING =============== 364.452 LDB: =============== DONE WITH MIGRATION ================ 364.453 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 364.827 LDB: Largest compute 163 load 0.039354 is 11.9% of average load 0.329568 LDB: Average compute 0.011248 is 3.4% of average load 0.329568 LDB: TIME 364.829 LOAD: AVG 0.329568 MAX 0.357445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3739.09 MB LDB: TIME 364.832 LOAD: AVG 0.329568 MAX 0.357445 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3739.09 MB LDB: TIME 364.837 LOAD: AVG 0.329568 MAX 0.347402 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3739.09 MB LDB: ============== END OF LOAD BALANCING =============== 364.839 LDB: =============== DONE WITH MIGRATION ================ 364.841 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 37000 TO 310 KELVIN. PRESSURE: 37000 -38.5744 -17.6093 118.681 -17.6093 -80.132 408.546 118.681 408.546 -83.4366 GPRESSURE: 37000 0.547196 41.9128 240.216 -128.161 12.114 474.977 129.174 323.063 -173.904 PRESSAVG: 37000 -18.5767 -0.14428 -20.0448 -0.14428 18.9876 -5.82564 -20.0448 -5.82564 6.72044 GPRESSAVG: 37000 -17.0991 -2.83648 -19.9703 -0.516976 18.3663 -5.50257 -19.1584 -6.41146 7.16548 TIMING: 37000 CPU: 347.765, 0.00939185/step Wall: 347.765, 0.00939186/step, 0.164357 hours remaining, 3739.093750 MB of memory in use. ENERGY: 37000 1955.2379 10481.6889 6885.1342 93.2061 -81466.0527 609.5546 0.0000 0.0000 24493.9097 -36947.3213 311.2718 -61441.2310 -36720.6993 309.5232 -67.3810 -53.7475 350508.3699 2.3771 2.8109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE AT STEP 37500 WRITING COORDINATES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 37500 TO 310 KELVIN. PRESSURE: 37500 39.4897 386.806 54.0467 386.806 -517.033 -191.813 54.0467 -191.813 -243.893 GPRESSURE: 37500 31.8941 350.369 -39.6021 378.124 -508.06 -48.4816 43.5058 3.61425 -104.595 PRESSAVG: 37500 -105.437 -41.8877 -6.89749 -41.8877 -57.0963 71.8979 -6.89749 71.8979 -7.44209 GPRESSAVG: 37500 -104.5 -41.0862 -9.40705 -42.4083 -56.5958 71.405 -4.83746 72.4091 -8.26698 TIMING: 37500 CPU: 352.421, 0.00931227/step Wall: 352.421, 0.00931227/step, 0.161671 hours remaining, 3739.093750 MB of memory in use. ENERGY: 37500 1888.4812 10500.2723 6907.7334 81.0106 -81389.6361 571.4964 0.0000 0.0000 24472.5356 -36968.1066 311.0002 -61440.6422 -36719.5889 310.1900 -240.4789 -193.5869 350062.6540 -56.6584 -56.4544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37500 WRITING COORDINATES TO DCD FILE AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 38000 TO 310 KELVIN. PRESSURE: 38000 241.247 -303.828 18.3689 -303.828 -31.7704 338.545 18.3689 338.545 127.077 GPRESSURE: 38000 96.2223 -165.825 25.4366 -178.273 215.439 367.094 212.451 307.574 75.5814 PRESSAVG: 38000 -10.5758 -44.6135 -40.54 -44.6135 123.501 19.1713 -40.54 19.1713 14.5567 GPRESSAVG: 38000 -8.26885 -44.0874 -39.5938 -46.1701 123.913 20.4276 -38.8474 18.6546 13.0875 TIMING: 38000 CPU: 357.072, 0.00930255/step Wall: 357.072, 0.00930255/step, 0.160211 hours remaining, 3739.093750 MB of memory in use. ENERGY: 38000 1874.7661 10379.6897 6860.2675 75.9721 -81573.3236 772.7636 0.0000 0.0000 24715.2931 -36894.5715 314.0852 -61609.8647 -36645.0357 310.3372 112.1844 129.0808 350442.4106 42.4939 42.9104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE AT STEP 38500 WRITING COORDINATES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 38500 TO 310 KELVIN. PRESSURE: 38500 -225.952 -99.485 -212.52 -99.485 -418.638 -473.28 -212.52 -473.28 -513.776 GPRESSURE: 38500 -174.121 -138.224 -275.755 -74.2296 -422.689 -427.547 21.5483 -380.625 -472.601 PRESSAVG: 38500 -29.7493 -38.0003 -28.1429 -38.0003 -21.2047 -0.488331 -28.1429 -0.488331 -7.66693 GPRESSAVG: 38500 -29.0698 -39.2509 -30.535 -37.7587 -19.8583 1.0175 -24.9985 -0.133272 -9.88162 TIMING: 38500 CPU: 361.74, 0.00933631/step Wall: 361.74, 0.00933631/step, 0.159495 hours remaining, 3739.093750 MB of memory in use. ENERGY: 38500 1931.2369 10575.4088 6923.6491 92.1736 -81159.1394 410.3335 0.0000 0.0000 24392.3581 -36833.9792 309.9813 -61226.3374 -36655.4725 311.3474 -386.1223 -356.4703 349437.8214 -19.5403 -19.6032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 379.387 LDB: ============== END OF LOAD BALANCING =============== 379.387 LDB: =============== DONE WITH MIGRATION ================ 379.388 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 379.761 LDB: Largest compute 1458 load 0.043651 is 13.2% of average load 0.330826 LDB: Average compute 0.011283 is 3.4% of average load 0.330826 LDB: TIME 379.765 LOAD: AVG 0.330826 MAX 0.360826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3739.09 MB LDB: TIME 379.767 LOAD: AVG 0.330826 MAX 0.360826 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3739.09 MB LDB: TIME 379.771 LOAD: AVG 0.330826 MAX 0.348637 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3739.09 MB LDB: ============== END OF LOAD BALANCING =============== 379.773 LDB: =============== DONE WITH MIGRATION ================ 379.775 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39000 WRITING COORDINATES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 39000 TO 310 KELVIN. PRESSURE: 39000 -247.389 -337.528 -370.259 -337.528 -123.502 92.563 -370.259 92.563 317.844 GPRESSURE: 39000 -269.461 -168.748 -317.541 -274.752 -188.36 136.05 -416.849 144.773 429.236 PRESSAVG: 39000 -50.2544 -47.2451 14.4722 -47.2451 -77.2866 5.91524 14.4722 5.91524 -7.12802 GPRESSAVG: 39000 -47.3396 -47.9292 14.0779 -45.008 -77.564 2.41122 11.8971 7.49578 -8.29642 TIMING: 39000 CPU: 366.396, 0.00931177/step Wall: 366.396, 0.00931177/step, 0.157783 hours remaining, 3739.093750 MB of memory in use. ENERGY: 39000 1989.2514 10503.2607 6877.9955 109.0596 -81439.8932 796.8300 0.0000 0.0000 24344.7893 -36818.7066 309.3768 -61163.4959 -36732.0984 311.2907 -17.6823 -9.5285 349478.8280 -44.8897 -44.4000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE AT STEP 39500 WRITING COORDINATES TO RESTART FILE AT STEP 39500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 39500 TO 310 KELVIN. PRESSURE: 39500 -220.163 -132.367 -72.4111 -132.367 -182.533 -358.241 -72.4111 -358.241 412.748 GPRESSURE: 39500 -179.261 -158.947 -116.242 -29.9743 -226.712 -275.31 -98.1869 -220.874 411.331 PRESSAVG: 39500 -119.628 -46.3827 -62.8401 -46.3827 20.0802 58.6791 -62.8401 58.6791 -5.7035 GPRESSAVG: 39500 -119.587 -44.4135 -62.2193 -45.9421 21.7299 59.5978 -62.3551 60.0702 -6.57041 TIMING: 39500 CPU: 371.023, 0.00925347/step Wall: 371.023, 0.00925347/step, 0.15551 hours remaining, 3739.093750 MB of memory in use. ENERGY: 39500 1902.1114 10310.4039 6876.8020 107.2013 -81314.7143 518.0427 0.0000 0.0000 24440.8086 -37159.3445 310.5970 -61600.1531 -36993.2640 310.2313 3.3505 1.7861 349401.4647 -35.0838 -34.8093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39500 WRITING COORDINATES TO DCD FILE AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 40000 TO 310 KELVIN. PRESSURE: 40000 -379.087 -33.1056 -19.516 -33.1056 -254.165 246.702 -19.516 246.702 298.374 GPRESSURE: 40000 -310.318 7.84525 126.677 85.5285 -197.117 210.329 -329.984 220.156 262.506 PRESSAVG: 40000 -84.6839 -24.5539 -114.266 -24.5539 -105.033 16.7885 -114.266 16.7885 -1.85446 GPRESSAVG: 40000 -84.4689 -26.0422 -113.257 -25.4624 -105.882 17.9859 -113.569 16.3577 -3.1854 TIMING: 40000 CPU: 375.665, 0.00928441/step Wall: 375.665, 0.00928441/step, 0.15474 hours remaining, 3739.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40000 1879.2799 10492.9235 6941.8133 101.7551 -81093.3742 381.1823 0.0000 0.0000 24377.4074 -36919.0126 309.7913 -61296.4200 -36701.9330 310.1459 -111.6261 -81.6428 350532.8208 -63.8572 -64.5119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 394.246 LDB: ============== END OF LOAD BALANCING =============== 394.246 LDB: =============== DONE WITH MIGRATION ================ 394.247 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 394.62 LDB: Largest compute 766 load 0.042251 is 12.8% of average load 0.329675 LDB: Average compute 0.011260 is 3.4% of average load 0.329675 LDB: TIME 394.623 LOAD: AVG 0.329675 MAX 0.36914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3739.09 MB LDB: TIME 394.625 LOAD: AVG 0.329675 MAX 0.36914 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3739.09 MB LDB: TIME 394.63 LOAD: AVG 0.329675 MAX 0.347556 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3739.09 MB LDB: ============== END OF LOAD BALANCING =============== 394.632 LDB: =============== DONE WITH MIGRATION ================ 394.634 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40500 WRITING COORDINATES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 40500 TO 310 KELVIN. PRESSURE: 40500 88.8249 -58.0018 67.6875 -58.0018 -501.332 -95.5754 67.6875 -95.5754 471.833 GPRESSURE: 40500 46.4543 -101.657 -42.9681 -79.3008 -303.283 -122.368 34.2247 -196.553 330.148 PRESSAVG: 40500 -9.55723 -87.8125 -70.8907 -87.8125 -1.80621 7.4459 -70.8907 7.4459 1.98779 GPRESSAVG: 40500 -12.6041 -89.4819 -70.0988 -89.5988 -0.645403 6.96615 -72.3798 9.14354 2.3845 TIMING: 40500 CPU: 380.329, 0.0093286/step Wall: 380.329, 0.0093286/step, 0.154181 hours remaining, 3739.093750 MB of memory in use. ENERGY: 40500 1884.6904 10466.1528 6944.6744 86.8812 -81435.4129 475.6136 0.0000 0.0000 24390.2871 -37187.1134 309.9549 -61577.4005 -37087.9616 310.2603 19.7755 24.4395 349193.1764 -3.1252 -3.6217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 WRITING COORDINATES TO DCD FILE AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 41000 TO 310 KELVIN. PRESSURE: 41000 -74.8517 -8.18893 44.5637 -8.18893 117.746 -449.748 44.5637 -449.748 -197.178 GPRESSURE: 41000 -132.017 -53.9225 73.1024 35.3319 110.209 -457.38 -75.6047 -301.366 -24.4486 PRESSAVG: 41000 -5.08275 9.98665 -32.9783 9.98665 -34.0276 -23.9283 -32.9783 -23.9283 7.94707 GPRESSAVG: 41000 -8.07041 9.37315 -35.4854 11.2261 -32.0086 -25.5566 -33.8503 -21.7472 8.08595 TIMING: 41000 CPU: 384.963, 0.00926698/step Wall: 384.963, 0.00926698/step, 0.151876 hours remaining, 3745.093750 MB of memory in use. ENERGY: 41000 1899.7151 10570.2349 6909.0012 93.8491 -81286.3542 447.0711 0.0000 0.0000 24267.2228 -37099.2599 308.3910 -61366.4827 -36995.3944 311.3002 -51.4279 -15.4188 349416.6337 -10.3878 -10.6644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE AT STEP 41500 WRITING COORDINATES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 41500 TO 310 KELVIN. PRESSURE: 41500 -164.763 -185.748 -438.208 -185.748 610.389 123.988 -438.208 123.988 407.436 GPRESSURE: 41500 -78.8475 -215.85 -273.175 -154.032 607.615 153.371 -285.706 112.581 333.346 PRESSAVG: 41500 -50.7989 -49.7569 8.17563 -49.7569 66.0596 26.829 8.17563 26.829 8.0438 GPRESSAVG: 41500 -50.592 -50.2458 6.34879 -49.9579 66.6724 25.0464 7.59754 27.2869 6.02769 TIMING: 41500 CPU: 389.604, 0.00928255/step Wall: 389.604, 0.00928255/step, 0.150841 hours remaining, 3745.093750 MB of memory in use. ENERGY: 41500 1892.0008 10368.6812 6865.7710 88.5678 -81427.3826 641.4562 0.0000 0.0000 24390.2018 -37180.7039 309.9539 -61570.9056 -37008.4804 310.1272 284.3541 287.3713 350104.2319 7.7682 7.3694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 409.104 LDB: ============== END OF LOAD BALANCING =============== 409.104 LDB: =============== DONE WITH MIGRATION ================ 409.105 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 409.477 LDB: Largest compute 1272 load 0.038157 is 11.5% of average load 0.330482 LDB: Average compute 0.011265 is 3.4% of average load 0.330482 LDB: TIME 409.48 LOAD: AVG 0.330482 MAX 0.365154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3745.09 MB LDB: TIME 409.482 LOAD: AVG 0.330482 MAX 0.365154 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3745.09 MB LDB: TIME 409.485 LOAD: AVG 0.330482 MAX 0.348355 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3745.09 MB LDB: ============== END OF LOAD BALANCING =============== 409.488 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 409.491 WRITING COORDINATES TO DCD FILE AT STEP 42000 WRITING COORDINATES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 42000 TO 310 KELVIN. PRESSURE: 42000 55.2925 -45.47 -119.961 -45.47 222.593 -10.3498 -119.961 -10.3498 -33.9696 GPRESSURE: 42000 15.2087 3.17544 -66.5506 115.146 311.97 -63.4483 -2.22376 143.137 -2.80332 PRESSAVG: 42000 17.372 -10.977 -46.3413 -10.977 79.9519 -16.3018 -46.3413 -16.3018 7.41737 GPRESSAVG: 42000 17.4891 -10.4196 -46.1462 -11.6454 78.0244 -15.2186 -46.7993 -18.536 8.4823 TIMING: 42000 CPU: 394.28, 0.00935242/step Wall: 394.28, 0.00935242/step, 0.150678 hours remaining, 3745.093750 MB of memory in use. ENERGY: 42000 1869.4213 10368.3489 6939.4781 93.4006 -81363.1639 538.3332 0.0000 0.0000 24597.0921 -36957.0896 312.5830 -61554.1817 -36709.4771 309.2424 81.3052 108.1252 349318.5158 34.9137 34.6653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE AT STEP 42500 WRITING COORDINATES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 42500 TO 310 KELVIN. PRESSURE: 42500 -73.6359 -214.884 38.3923 -214.884 152.117 65.4147 38.3923 65.4147 -779.452 GPRESSURE: 42500 138.31 -359.175 -52.861 -215.266 -110.55 35.4004 -13.4927 -95.7884 -713.478 PRESSAVG: 42500 107.116 -89.6215 -5.81738 -89.6215 67.9196 -38.1557 -5.81738 -38.1557 -14.6274 GPRESSAVG: 42500 108.593 -90.6103 -5.22427 -89.4233 66.8211 -39.6522 -7.5953 -38.7368 -12.7293 TIMING: 42500 CPU: 398.953, 0.00934531/step Wall: 398.953, 0.00934531/step, 0.149265 hours remaining, 3751.093750 MB of memory in use. ENERGY: 42500 1887.8939 10486.1695 6873.9645 89.9369 -81259.3876 479.2223 0.0000 0.0000 24249.0719 -37193.1285 308.1604 -61442.2005 -37147.9308 310.4356 -233.6570 -228.5729 349273.5765 53.4694 54.2282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500 WRITING COORDINATES TO DCD FILE AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 43000 TO 310 KELVIN. PRESSURE: 43000 -450.29 -166.853 454.914 -166.853 232.15 554.063 454.914 554.063 85.87 GPRESSURE: 43000 -321.022 -132.491 391.792 -77.6741 137.285 564.774 341.961 275.069 95.0324 PRESSAVG: 43000 42.4931 -54.2233 11.4152 -54.2233 15.2956 44.0196 11.4152 44.0196 3.20218 GPRESSAVG: 43000 41.0745 -51.4002 9.69728 -53.8249 14.482 44.0084 11.0258 44.9793 4.08461 TIMING: 43000 CPU: 403.628, 0.00934906/step Wall: 403.627, 0.00934906/step, 0.148027 hours remaining, 3751.093750 MB of memory in use. ENERGY: 43000 1883.9417 10344.3435 6898.1838 86.4047 -81446.9423 492.1167 0.0000 0.0000 24300.2426 -37441.7094 308.8106 -61741.9520 -37423.8789 310.5053 -44.0902 -29.5683 348881.9465 20.3303 19.8804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 424.059 LDB: ============== END OF LOAD BALANCING =============== 424.06 LDB: =============== DONE WITH MIGRATION ================ 424.061 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 424.433 LDB: Largest compute 3104 load 0.043236 is 13.0% of average load 0.332372 LDB: Average compute 0.011325 is 3.4% of average load 0.332372 LDB: TIME 424.436 LOAD: AVG 0.332372 MAX 0.359545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3751.09 MB LDB: TIME 424.439 LOAD: AVG 0.332372 MAX 0.359545 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3751.09 MB LDB: TIME 424.441 LOAD: AVG 0.332372 MAX 0.350053 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3751.09 MB LDB: ============== END OF LOAD BALANCING =============== 424.444 LDB: =============== DONE WITH MIGRATION ================ 424.446 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43500 WRITING COORDINATES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 43500 TO 310 KELVIN. PRESSURE: 43500 -286.446 179.689 0.360282 179.689 -164.579 -111.978 0.360283 -111.978 274.137 GPRESSURE: 43500 -267.77 117.196 62.1151 21.8852 -135.395 -111.423 -60.814 -68.99 219.016 PRESSAVG: 43500 -49.1762 14.0497 -50.2518 14.0497 -60.9929 82.6317 -50.2518 82.6317 -5.8248 GPRESSAVG: 43500 -49.7771 13.9764 -49.7237 14.3033 -61.8285 81.9502 -51.9838 83.3516 -7.05426 TIMING: 43500 CPU: 408.299, 0.00934367/step Wall: 408.299, 0.00934367/step, 0.146644 hours remaining, 3751.093750 MB of memory in use. ENERGY: 43500 1880.4286 10301.9157 6821.0574 91.1162 -81401.2240 466.2629 0.0000 0.0000 24222.6718 -37617.7715 307.8249 -61840.4433 -37489.0493 308.0891 -58.9628 -61.3830 348627.0770 -38.6646 -39.5533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500 WRITING COORDINATES TO DCD FILE AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 44000 TO 310 KELVIN. PRESSURE: 44000 180.234 -321.26 176.353 -321.26 -159.059 464.342 176.353 464.342 -162.883 GPRESSURE: 44000 244.281 -165.489 82.4611 -245.521 -114.706 424.585 157.57 465.523 -185.072 PRESSAVG: 44000 17.4662 -7.68324 -39.9835 -7.68324 -25.0893 -12.91 -39.9835 -12.91 -4.86358 GPRESSAVG: 44000 16.2691 -10.1191 -41.2121 -7.8634 -25.6293 -14.6208 -40.0989 -11.9789 -3.96596 TIMING: 44000 CPU: 412.961, 0.00932361/step Wall: 412.961, 0.00932361/step, 0.145034 hours remaining, 3757.093750 MB of memory in use. ENERGY: 44000 1903.5116 10255.0918 6869.4126 88.9884 -81617.7843 730.4319 0.0000 0.0000 24709.6865 -37060.6615 314.0139 -61770.3480 -36703.5017 307.8727 -47.2359 -18.4992 348132.6056 -4.1622 -4.4420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE AT STEP 44500 WRITING COORDINATES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 44500 TO 310 KELVIN. PRESSURE: 44500 337.389 70.0894 384.498 70.0894 -38.4133 -49.2441 384.498 -49.2441 504.659 GPRESSURE: 44500 349.545 45.6609 92.3735 -78.0267 10.8182 18.0103 404.099 28.3869 464.421 PRESSAVG: 44500 17.5919 10.2532 3.22187 10.2532 29.168 55.4892 3.22187 55.4892 -0.730581 GPRESSAVG: 44500 16.3381 7.95887 2.98364 8.48467 28.6705 56.3582 0.641595 56.1233 -1.26451 TIMING: 44500 CPU: 417.621, 0.00931931/step Wall: 417.621, 0.00931931/step, 0.143673 hours remaining, 3757.093750 MB of memory in use. ENERGY: 44500 1907.9486 10546.8280 6885.7678 103.1722 -81388.8014 520.7264 0.0000 0.0000 24275.8059 -37148.5525 308.5001 -61424.3584 -37052.9683 310.4822 267.8785 274.9279 348338.3827 15.3431 14.5814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 439.013 LDB: ============== END OF LOAD BALANCING =============== 439.014 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 439.015 LDB: ============= START OF LOAD BALANCING ============== 439.387 LDB: Largest compute 1294 load 0.040469 is 12.3% of average load 0.329275 LDB: Average compute 0.011235 is 3.4% of average load 0.329275 LDB: TIME 439.391 LOAD: AVG 0.329275 MAX 0.366617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3757.09 MB LDB: TIME 439.392 LOAD: AVG 0.329275 MAX 0.366617 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3757.09 MB LDB: TIME 439.397 LOAD: AVG 0.329275 MAX 0.347065 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3757.09 MB LDB: ============== END OF LOAD BALANCING =============== 439.4 LDB: =============== DONE WITH MIGRATION ================ 439.401 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 45000 TO 310 KELVIN. PRESSURE: 45000 447.983 204.768 198.528 204.768 -234.772 -102.406 198.528 -102.406 583.136 GPRESSURE: 45000 452.81 316.759 203.494 168.147 -220.119 -225.35 230.301 65.1846 661.761 PRESSAVG: 45000 34.4751 -19.965 -31.256 -19.965 -58.9004 4.79458 -31.256 4.79458 6.50972 GPRESSAVG: 45000 35.3399 -20.7829 -31.2363 -19.2537 -58.012 4.96016 -33.6866 7.25976 5.90328 TIMING: 45000 CPU: 422.333, 0.00942348/step Wall: 422.333, 0.00942348/step, 0.14397 hours remaining, 3757.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45000 1849.4032 10346.9533 6904.2082 94.2538 -81209.2899 457.8854 0.0000 0.0000 24524.9910 -37031.5950 311.6668 -61556.5860 -36742.7575 309.3841 265.4489 298.1509 350079.2451 -5.9719 -5.5896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE AT STEP 45500 WRITING COORDINATES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 45500 TO 310 KELVIN. PRESSURE: 45500 -100.34 225.651 313.908 225.651 106.254 90.4792 313.908 90.4792 46.2016 GPRESSURE: 45500 -84.6369 158.071 170.987 154.559 117.409 -103.943 218.867 67.6906 59.3775 PRESSAVG: 45500 -30.2462 -26.4257 1.25492 -26.4257 -27.2245 -56.7685 1.25492 -56.7685 15.0257 GPRESSAVG: 45500 -31.124 -27.3955 -0.928862 -25.7439 -26.8314 -58.8865 0.529244 -57.4833 14.1524 TIMING: 45500 CPU: 426.979, 0.00929346/step Wall: 426.979, 0.00929346/step, 0.140693 hours remaining, 3757.093750 MB of memory in use. ENERGY: 45500 1873.3463 10403.1524 6968.9341 98.6515 -81236.3845 441.5607 0.0000 0.0000 24442.0493 -37008.6902 310.6127 -61450.7394 -36705.2860 310.2895 17.3721 30.7167 350424.1050 -14.1483 -14.6010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 WRITING COORDINATES TO DCD FILE AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 46000 TO 310 KELVIN. PRESSURE: 46000 204.333 104.472 -418.553 104.472 -178.686 -33.4407 -418.553 -33.4407 -831.151 GPRESSURE: 46000 151.438 202.55 -459.317 99.8444 -67.2043 -110.747 -485.924 -55.6691 -750.968 PRESSAVG: 46000 40.7475 12.0971 38.9777 12.0971 -50.7615 -80.7539 38.9777 -80.7539 -5.08523 GPRESSAVG: 46000 40.9701 13.8606 38.5094 12.2348 -50.3404 -80.2441 38.6205 -79.7098 -3.50339 TIMING: 46000 CPU: 431.641, 0.00932385/step Wall: 431.641, 0.00932385/step, 0.139858 hours remaining, 3757.093750 MB of memory in use. ENERGY: 46000 1872.0006 10355.3696 6851.9516 100.8677 -81156.1621 651.2602 0.0000 0.0000 24465.6838 -36859.0286 310.9131 -61324.7124 -36630.5830 310.1327 -268.5013 -222.2447 351348.8601 -5.0331 -4.2912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE AT STEP 46500 WRITING COORDINATES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 46500 TO 310 KELVIN. PRESSURE: 46500 360.104 101.683 -203.815 101.683 78.1745 51.6743 -203.815 51.6743 373.978 GPRESSURE: 46500 372.113 10.0741 -331.985 -99.3242 146.106 196.144 -215.967 181.596 379.114 PRESSAVG: 46500 17.3514 -20.7893 18.2238 -20.7893 -97.6047 33.3685 18.2238 33.3685 4.86838 GPRESSAVG: 46500 18.4713 -19.7743 17.4495 -20.6387 -96.2443 32.8049 18.958 36.0065 3.82492 TIMING: 46500 CPU: 436.307, 0.00933206/step Wall: 436.307, 0.00933206/step, 0.138685 hours remaining, 3757.093750 MB of memory in use. ENERGY: 46500 1888.4959 10322.4790 6940.3792 91.2243 -81395.3536 700.1974 0.0000 0.0000 24535.3078 -36917.2701 311.7979 -61452.5779 -36641.9197 311.1393 270.7522 299.1112 349643.3836 -25.1283 -24.6494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 453.954 LDB: ============== END OF LOAD BALANCING =============== 453.954 LDB: =============== DONE WITH MIGRATION ================ 453.955 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 454.328 LDB: Largest compute 1458 load 0.040982 is 12.4% of average load 0.330844 LDB: Average compute 0.011273 is 3.4% of average load 0.330844 LDB: TIME 454.332 LOAD: AVG 0.330844 MAX 0.364823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3757.09 MB LDB: TIME 454.333 LOAD: AVG 0.330844 MAX 0.364823 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3757.09 MB LDB: TIME 454.336 LOAD: AVG 0.330844 MAX 0.348237 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3757.09 MB LDB: ============== END OF LOAD BALANCING =============== 454.338 LDB: =============== DONE WITH MIGRATION ================ 454.34 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 47000 TO 310 KELVIN. PRESSURE: 47000 -5.9903 -97.6926 -212.377 -97.6926 -163.132 45.1239 -212.377 45.1239 -264.634 GPRESSURE: 47000 7.95135 18.531 -169.039 -3.86477 -195.813 -63.913 -225.239 309.39 -185.55 PRESSAVG: 47000 58.5099 -31.6607 14.0138 -31.6607 12.7808 29.9831 14.0138 29.9831 -15.1688 GPRESSAVG: 47000 58.5532 -31.4228 15.3281 -30.2783 13.0284 31.2588 16.3769 29.6673 -12.4342 TIMING: 47000 CPU: 440.985, 0.00935546/step Wall: 440.985, 0.00935546/step, 0.137733 hours remaining, 3757.093750 MB of memory in use. ENERGY: 47000 1889.0161 10339.5150 6887.0222 84.6310 -81098.0404 490.5727 0.0000 0.0000 24409.1927 -36998.0908 310.1952 -61407.2835 -36835.7419 311.4233 -144.5855 -124.4706 349846.0558 18.7073 19.7158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE AT STEP 47500 WRITING COORDINATES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 47500 TO 310 KELVIN. PRESSURE: 47500 -130.894 19.9733 -296.415 19.9733 251.429 -41.958 -296.415 -41.958 608.781 GPRESSURE: 47500 -50.4228 9.71563 -231.341 68.1774 249.724 -104.204 -283.828 -97.5983 565.655 PRESSAVG: 47500 18.18 4.0252 10.2175 4.0252 -92.0605 2.47361 10.2175 2.47361 17.5847 GPRESSAVG: 47500 15.4049 3.53697 10.8809 4.98864 -91.6042 2.16793 10.8609 2.77202 18.5744 TIMING: 47500 CPU: 445.672, 0.00937488/step Wall: 445.672, 0.00937488/step, 0.136717 hours remaining, 3757.093750 MB of memory in use. ENERGY: 47500 1916.3510 10432.7132 6878.7458 81.4352 -81301.5662 599.9804 0.0000 0.0000 24290.0250 -37102.3157 308.6808 -61392.3407 -36915.8149 309.5513 243.1053 254.9856 349190.8024 -18.7653 -19.2083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 WRITING COORDINATES TO DCD FILE AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 48000 TO 310 KELVIN. PRESSURE: 48000 271.017 -19.4996 8.21388 -19.4996 -210.809 75.6924 8.21388 75.6924 133.684 GPRESSURE: 48000 198.415 -34.2248 -337.57 118.216 -118.346 11.3521 0.746199 331.042 141.174 PRESSAVG: 48000 -60.8344 14.9227 -50.159 14.9227 -11.0824 -4.1046 -50.159 -4.1046 1.22415 GPRESSAVG: 48000 -60.7451 11.369 -49.5682 17.6227 -11.8527 -4.7918 -48.8554 -3.41721 0.877413 TIMING: 48000 CPU: 450.365, 0.00938606/step Wall: 450.365, 0.00938606/step, 0.135576 hours remaining, 3757.093750 MB of memory in use. ENERGY: 48000 1871.6935 10484.3966 6953.0507 90.6569 -81192.4552 431.3879 0.0000 0.0000 24415.9305 -36945.3390 310.2808 -61361.2695 -36804.2207 311.4986 64.6309 73.7477 349133.9821 -23.5642 -23.9068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 468.951 LDB: ============== END OF LOAD BALANCING =============== 468.951 LDB: =============== DONE WITH MIGRATION ================ 468.952 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 469.33 LDB: Largest compute 3362 load 0.042529 is 12.9% of average load 0.329203 LDB: Average compute 0.011245 is 3.4% of average load 0.329203 LDB: TIME 469.333 LOAD: AVG 0.329203 MAX 0.366968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3757.09 MB LDB: TIME 469.335 LOAD: AVG 0.329203 MAX 0.366968 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3757.09 MB LDB: TIME 469.339 LOAD: AVG 0.329203 MAX 0.346806 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3757.09 MB LDB: ============== END OF LOAD BALANCING =============== 469.341 LDB: =============== DONE WITH MIGRATION ================ 469.343 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48500 WRITING COORDINATES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 48500 TO 310 KELVIN. PRESSURE: 48500 -302.368 -532.996 19.3703 -532.996 -60.8669 88.2594 19.3703 88.2594 -382.323 GPRESSURE: 48500 -258.441 -581.609 24.8871 -210.788 -72.9376 -31.2849 -21.9389 189.602 -396.646 PRESSAVG: 48500 13.4369 -45.0361 -23.8151 -45.0361 -2.57973 22.5102 -23.8151 22.5102 -15.3393 GPRESSAVG: 48500 13.8667 -45.2877 -21.6415 -46.8519 -1.39036 22.9951 -22.1009 21.4596 -12.5867 TIMING: 48500 CPU: 455.048, 0.00936538/step Wall: 455.048, 0.00936538/step, 0.133977 hours remaining, 3757.093750 MB of memory in use. ENERGY: 48500 1895.5584 10458.3165 6899.0450 78.6740 -81285.5638 537.0944 0.0000 0.0000 24279.8870 -37136.9884 308.5520 -61416.8754 -37151.8983 312.1184 -248.5192 -242.6751 349507.3463 -1.4940 -0.0368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500 WRITING COORDINATES TO DCD FILE AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 49000 TO 310 KELVIN. PRESSURE: 49000 186.39 -336.834 -679.202 -336.834 -30.4452 6.77509 -679.202 6.77509 -21.2999 GPRESSURE: 49000 221.298 -279.052 -578.085 -256.508 -45.4549 -150.405 -594.528 37.3804 47.4474 PRESSAVG: 49000 65.8506 -47.3067 15.7075 -47.3067 99.223 -18.5051 15.7075 -18.5051 -11.7599 GPRESSAVG: 49000 68.1768 -47.0876 16.082 -49.9019 98.6029 -20.2248 17.058 -19.3895 -11.4082 TIMING: 49000 CPU: 459.712, 0.00932715/step Wall: 459.712, 0.00932716/step, 0.132135 hours remaining, 3757.093750 MB of memory in use. ENERGY: 49000 1957.1004 10551.3040 6891.6576 87.7245 -81569.3653 678.9240 0.0000 0.0000 24326.2122 -37076.4426 309.1407 -61402.6548 -36958.4285 309.6112 44.8817 74.4302 349651.9317 51.1046 51.7905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE AT STEP 49500 WRITING COORDINATES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 49500 TO 310 KELVIN. PRESSURE: 49500 -582.088 315.479 101.281 315.479 -204.371 236.613 101.281 236.613 -608.936 GPRESSURE: 49500 -486.464 174.683 106.587 229.392 -159.419 136.43 233.686 361.264 -682.834 PRESSAVG: 49500 54.9313 10.3396 -1.93043 10.3396 83.0231 -27.7974 -1.93043 -27.7974 20.0924 GPRESSAVG: 49500 55.9913 8.17925 -2.33821 10.66 82.8265 -27.7006 -3.72714 -28.3139 19.1241 TIMING: 49500 CPU: 464.393, 0.00936325/step Wall: 464.393, 0.00936325/step, 0.131346 hours remaining, 3757.093750 MB of memory in use. ENERGY: 49500 1883.8391 10340.2666 6906.5607 88.7939 -81289.3407 496.4166 0.0000 0.0000 24376.2385 -37197.2254 309.7764 -61573.4639 -37092.4160 310.3901 -465.1316 -442.9056 349455.4378 52.6823 52.6473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 483.91 LDB: ============== END OF LOAD BALANCING =============== 483.91 LDB: =============== DONE WITH MIGRATION ================ 483.911 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 484.283 LDB: Largest compute 163 load 0.041307 is 12.5% of average load 0.330945 LDB: Average compute 0.011275 is 3.4% of average load 0.330945 LDB: TIME 484.285 LOAD: AVG 0.330945 MAX 0.359187 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3757.09 MB LDB: TIME 484.288 LOAD: AVG 0.330945 MAX 0.359187 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3757.09 MB LDB: TIME 484.291 LOAD: AVG 0.330945 MAX 0.348867 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3757.09 MB LDB: ============== END OF LOAD BALANCING =============== 484.294 LDB: =============== DONE WITH MIGRATION ================ 484.296 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 50000 TO 310 KELVIN. PRESSURE: 50000 32.3347 -86.535 -117.493 -86.535 -778.892 -133.816 -117.493 -133.816 -456.496 GPRESSURE: 50000 41.3803 -243.927 -211.737 -123.013 -643.258 -253.108 -209.731 -63.0789 -562.757 PRESSAVG: 50000 47.2153 17.4232 41.7254 17.4232 64.9721 55.2538 41.7254 55.2538 22.3826 GPRESSAVG: 50000 47.0186 16.7411 41.2185 17.6125 65.845 54.0062 39.9307 53.0553 21.3461 TIMING: 50000 CPU: 469.091, 0.00939527/step Wall: 469.091, 0.00939527/step, 0.13049 hours remaining, 3757.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50000 1934.6792 10387.7238 6930.6784 95.3183 -81209.7347 406.1096 0.0000 0.0000 24375.9612 -37079.2643 309.7729 -61455.2255 -36847.9095 309.3447 -401.0177 -388.2115 349406.5750 44.8567 44.7366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE AT STEP 50500 WRITING COORDINATES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 50500 TO 310 KELVIN. PRESSURE: 50500 -164.434 -274.025 239.473 -274.025 168.368 -93.691 239.473 -93.691 139.698 GPRESSURE: 50500 -113.994 -398.402 218.343 -237.385 197.463 -71.9699 247.976 -74.33 98.2941 PRESSAVG: 50500 26.6133 -15.5268 36.7746 -15.5268 121.636 -34.186 36.7746 -34.186 10.1809 GPRESSAVG: 50500 28.6448 -16.1099 35.7265 -16.3764 122.053 -33.8059 38.2665 -34.4776 8.47806 TIMING: 50500 CPU: 473.738, 0.00929332/step Wall: 473.738, 0.00929332/step, 0.127783 hours remaining, 3757.093750 MB of memory in use. ENERGY: 50500 1878.8665 10339.0934 6866.9533 95.2586 -81363.1353 669.9411 0.0000 0.0000 24254.6487 -37258.3737 308.2312 -61513.0223 -37301.9995 310.6694 47.8775 60.5877 349570.8611 52.8100 53.0586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 WRITING COORDINATES TO DCD FILE AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 51000 TO 310 KELVIN. PRESSURE: 51000 72.1716 15.1445 -431.763 15.1445 -377.685 362.309 -431.763 362.309 -241.367 GPRESSURE: 51000 166.904 56.7407 -433.783 84.6812 -289.965 323.871 -98.5606 164.866 -320.487 PRESSAVG: 51000 16.0159 10.962 9.97701 10.962 63.9275 -38.4098 9.97701 -38.4098 16.5685 GPRESSAVG: 51000 15.5845 11.2691 7.93921 11.5736 65.2228 -38.3703 11.7061 -37.1385 16.3338 TIMING: 51000 CPU: 478.384, 0.00929303/step Wall: 478.384, 0.00929303/step, 0.126488 hours remaining, 3757.093750 MB of memory in use. ENERGY: 51000 1941.5595 10361.0104 6855.0020 91.1333 -81172.3980 459.2282 0.0000 0.0000 24441.9668 -37022.4978 310.6117 -61464.4646 -36820.9603 309.6899 -182.2935 -147.8495 350129.3119 32.1706 32.3804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 498.805 LDB: ============== END OF LOAD BALANCING =============== 498.805 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 498.807 LDB: ============= START OF LOAD BALANCING ============== 499.182 LDB: Largest compute 3088 load 0.040100 is 12.1% of average load 0.330116 LDB: Average compute 0.011268 is 3.4% of average load 0.330116 LDB: TIME 499.184 LOAD: AVG 0.330116 MAX 0.360522 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3757.09 MB LDB: TIME 499.187 LOAD: AVG 0.330116 MAX 0.360522 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3757.09 MB LDB: TIME 499.19 LOAD: AVG 0.330116 MAX 0.347929 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3757.09 MB LDB: ============== END OF LOAD BALANCING =============== 499.192 LDB: =============== DONE WITH MIGRATION ================ 499.195 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 51500 WRITING COORDINATES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 51500 TO 310 KELVIN. PRESSURE: 51500 -13.7055 -215.295 -206.26 -215.295 -502.934 205.162 -206.26 205.162 236.2 GPRESSURE: 51500 124.085 -238.543 -225.713 -79.2061 -479.904 180.826 90.6293 271.808 128.733 PRESSAVG: 51500 0.806019 -17.3477 -53.3403 -17.3477 67.1555 -27.8184 -53.3403 -27.8184 8.78294 GPRESSAVG: 51500 -2.23805 -17.7732 -55.3012 -17.5225 68.5318 -28.0545 -53.3821 -29.4871 9.56781 TIMING: 51500 CPU: 483.039, 0.00930887/step Wall: 483.039, 0.00930887/step, 0.125411 hours remaining, 3763.093750 MB of memory in use. ENERGY: 51500 1866.3483 10555.6630 6926.5618 96.8232 -81541.9163 616.9862 0.0000 0.0000 24351.8555 -37127.6783 309.4665 -61479.5338 -36981.9663 309.4908 -93.4799 -75.6952 349099.6036 25.5815 25.2872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 WRITING COORDINATES TO DCD FILE AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52000 TO 310 KELVIN. PRESSURE: 52000 174.388 160.776 24.9466 160.776 90.3957 333.743 24.9466 333.743 285.57 GPRESSURE: 52000 132.022 134.312 33.7644 61.3872 199.027 384.408 176.558 360.458 251.954 PRESSAVG: 52000 81.927 -28.6934 20.9571 -28.6934 57.1068 22.5589 20.9571 22.5589 8.65178 GPRESSAVG: 52000 81.9354 -29.6711 19.9977 -27.8032 57.2921 24.9459 20.9264 23.6407 8.1212 TIMING: 52000 CPU: 487.709, 0.00934005/step Wall: 487.709, 0.00934005/step, 0.124534 hours remaining, 3763.093750 MB of memory in use. ENERGY: 52000 1965.3979 10516.0436 6898.9216 83.5778 -81201.1568 369.2556 0.0000 0.0000 24218.2071 -37149.7533 307.7681 -61367.9603 -36937.2951 309.9947 183.4511 194.3342 349063.1633 49.2285 49.1162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE AT STEP 52500 WRITING COORDINATES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52500 TO 310 KELVIN. PRESSURE: 52500 618.005 233.813 -86.5006 233.813 104.959 436.746 -86.5006 436.746 373.937 GPRESSURE: 52500 610.225 85.8152 -11.7856 230.33 167.33 461.739 13.4422 410.214 390.615 PRESSAVG: 52500 142.434 -1.06713 -14.3952 -1.06713 47.9719 46.1272 -14.3952 46.1272 0.591649 GPRESSAVG: 52500 143.19 -0.976109 -13.1975 -2.48951 49.1613 46.4731 -13.6085 44.8008 0.0790002 TIMING: 52500 CPU: 492.386, 0.00935408/step Wall: 492.386, 0.00935407/step, 0.123422 hours remaining, 3763.093750 MB of memory in use. ENERGY: 52500 1969.1578 10375.9766 6884.3443 98.6242 -81274.8891 482.8632 0.0000 0.0000 24527.5020 -36936.4209 311.6987 -61463.9230 -36747.3365 310.5827 365.6335 389.3899 348642.4046 63.6657 64.1433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 513.763 LDB: ============== END OF LOAD BALANCING =============== 513.763 LDB: =============== DONE WITH MIGRATION ================ 513.764 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 514.137 LDB: Largest compute 788 load 0.040227 is 12.2% of average load 0.330788 LDB: Average compute 0.011293 is 3.4% of average load 0.330788 LDB: TIME 514.14 LOAD: AVG 0.330788 MAX 0.359108 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3763.09 MB LDB: TIME 514.143 LOAD: AVG 0.330788 MAX 0.359108 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3763.09 MB LDB: TIME 514.145 LOAD: AVG 0.330788 MAX 0.348515 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3763.09 MB LDB: ============== END OF LOAD BALANCING =============== 514.148 LDB: =============== DONE WITH MIGRATION ================ 514.151 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53000 TO 310 KELVIN. PRESSURE: 53000 375.643 -8.18176 -206.334 -8.18176 246.705 -62.0024 -206.334 -62.0024 1105.2 GPRESSURE: 53000 386.027 -149.831 -103.554 -27.2105 342.308 101.816 -231.184 -282.561 985.735 PRESSAVG: 53000 132.621 5.74612 -38.4967 5.74612 113.287 0.249062 -38.4967 0.249062 -4.16923 GPRESSAVG: 53000 132.315 6.51056 -36.1444 4.16628 113.121 0.822441 -38.608 0.534482 -3.3053 TIMING: 53000 CPU: 497.075, 0.00937963/step Wall: 497.075, 0.00937963/step, 0.122456 hours remaining, 3763.093750 MB of memory in use. ENERGY: 53000 1949.3101 10490.6961 6889.7857 81.7896 -81619.1297 869.6267 0.0000 0.0000 24276.0212 -37061.9003 308.5028 -61337.9215 -37035.4103 310.9482 575.8504 571.3566 348664.0815 80.5795 80.7105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 -20.6505 -78.4981 -280.305 -78.4981 608.422 -109.896 -280.305 -109.896 317.796 GPRESSURE: 53500 34.4907 36.7846 -374.852 93.1574 539.021 -263.296 -180.623 28.0421 307.554 PRESSAVG: 53500 118.231 -15.2889 -23.6112 -15.2889 94.6276 -27.7157 -23.6112 -27.7157 20.8329 GPRESSAVG: 53500 119.372 -13.2812 -25.6503 -16.139 94.6018 -27.2787 -22.7467 -25.8533 21.4441 TIMING: 53500 CPU: 501.761, 0.00937126/step Wall: 501.761, 0.00937126/step, 0.121045 hours remaining, 3763.093750 MB of memory in use. ENERGY: 53500 1875.5600 10500.6463 6938.8174 83.5190 -81619.7978 703.4030 0.0000 0.0000 24592.5903 -36925.2618 312.5258 -61517.8521 -36717.1897 310.8972 301.8558 293.6888 349063.9712 77.8973 78.4725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53500 REASSIGNING VELOCITIES AT STEP 54000 TO 310 KELVIN. PRESSURE: 54000 226.168 -229.117 96.9416 -229.117 -418.274 -521.266 96.9416 -521.266 -252.999 GPRESSURE: 54000 337.433 -155.696 156.938 -354.517 -426.623 -430.431 -72.74 -365.512 -264.695 PRESSAVG: 54000 168.945 -23.1052 9.45417 -23.1052 106.562 20.0615 9.45417 20.0615 -17.09 GPRESSAVG: 54000 168.446 -24.1038 10.7162 -22.5438 107.056 19.3787 9.8135 21.0405 -17.462 TIMING: 54000 CPU: 506.444, 0.00936658/step Wall: 506.444, 0.00936658/step, 0.119684 hours remaining, 3763.093750 MB of memory in use. ENERGY: 54000 1910.0182 10498.3396 6914.7013 80.6450 -81581.8640 857.8816 0.0000 0.0000 24388.2613 -36932.0170 309.9292 -61320.2784 -36752.7731 310.9305 -148.3681 -117.9617 351024.4602 86.1390 86.0134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 54500 WRITING COORDINATES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 54500 TO 310 KELVIN. PRESSURE: 54500 579.4 9.28341 26.2142 9.28341 7.97196 -278.708 26.2142 -278.708 243.23 GPRESSURE: 54500 497.692 -173.241 -119.322 -170.974 -7.84027 -234.862 -29.7256 -202.712 382.502 PRESSAVG: 54500 97.1807 -84.0887 6.8952 -84.0887 6.74998 -12.1626 6.8952 -12.1626 5.78436 GPRESSAVG: 54500 97.1773 -86.0446 7.82888 -84.692 6.43047 -12.3488 7.76484 -11.3499 6.57834 TIMING: 54500 CPU: 511.12, 0.00935116/step Wall: 511.12, 0.00935116/step, 0.118188 hours remaining, 3763.093750 MB of memory in use. ENERGY: 54500 1889.8195 10356.6894 6881.9097 90.4908 -81119.6166 554.5110 0.0000 0.0000 24241.8027 -37104.3936 308.0680 -61346.1962 -36933.0682 310.5116 276.8671 290.7848 350517.6522 36.5717 36.7287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 528.769 LDB: ============== END OF LOAD BALANCING =============== 528.769 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 528.771 LDB: ============= START OF LOAD BALANCING ============== 529.143 LDB: Largest compute 163 load 0.043221 is 13.1% of average load 0.329403 LDB: Average compute 0.011266 is 3.4% of average load 0.329403 LDB: TIME 529.147 LOAD: AVG 0.329403 MAX 0.358683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3763.09 MB LDB: TIME 529.148 LOAD: AVG 0.329403 MAX 0.358683 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3763.09 MB LDB: TIME 529.153 LOAD: AVG 0.329403 MAX 0.34727 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3763.09 MB LDB: ============== END OF LOAD BALANCING =============== 529.156 LDB: =============== DONE WITH MIGRATION ================ 529.158 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 55000 TO 310 KELVIN. PRESSURE: 55000 331.015 -156.166 192.446 -156.166 45.1981 -78.8372 192.446 -78.8372 810.308 GPRESSURE: 55000 487.207 -100.088 235.182 -25.6727 3.73378 -102.659 168.945 -66.9673 658.841 PRESSAVG: 55000 36.0004 -73.6103 12.302 -73.6103 -46.3849 -6.0862 12.302 -6.0862 -4.43187 GPRESSAVG: 55000 36.4108 -71.6247 12.3547 -72.2491 -47.039 -5.50882 12.8563 -6.39223 -6.95473 TIMING: 55000 CPU: 515.807, 0.00937484/step Wall: 515.807, 0.00937484/step, 0.117186 hours remaining, 3763.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 55000 1906.5391 10410.4848 6931.8767 86.6549 -81473.9296 771.0068 0.0000 0.0000 24469.0218 -36898.3456 310.9555 -61367.3674 -36740.0285 309.2931 395.5072 383.2606 349689.7783 -4.9388 -5.8610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE AT STEP 55500 WRITING COORDINATES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 55500 TO 310 KELVIN. PRESSURE: 55500 336.778 -230.288 -158.64 -230.288 -173.724 -290.023 -158.64 -290.023 -550.361 GPRESSURE: 55500 178.984 -272.301 15.615 -238.092 -183.413 -268.832 -77.2588 -303.425 -332.903 PRESSAVG: 55500 104.301 -59.6371 -5.79879 -59.6371 59.7678 4.1323 -5.79879 4.1323 2.05064 GPRESSAVG: 55500 105.027 -58.7297 -7.60433 -62.2082 60.3806 5.08704 -5.45175 4.60051 1.24256 TIMING: 55500 CPU: 520.532, 0.00944889/step Wall: 520.532, 0.00944889/step, 0.116799 hours remaining, 3763.093750 MB of memory in use. ENERGY: 55500 1930.8334 10395.1986 6861.9259 102.2729 -81520.8723 621.9782 0.0000 0.0000 24491.0554 -37117.6079 311.2355 -61608.6633 -37022.6465 310.9344 -129.1027 -112.4442 350943.4304 55.3731 55.5499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55500 WRITING COORDINATES TO DCD FILE AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 56000 TO 310 KELVIN. PRESSURE: 56000 226.378 -132.208 -70.8256 -132.208 398.446 -336.255 -70.8256 -336.255 64.4031 GPRESSURE: 56000 312.7 -60.2144 -113.36 -10.3556 336.232 -247.469 57.82 -237.808 133.136 PRESSAVG: 56000 6.55376 -37.0013 33.6831 -37.0013 -2.48787 -12.5078 33.6831 -12.5078 3.30657 GPRESSAVG: 56000 6.81974 -36.2044 33.9521 -37.9347 -1.9591 -10.8993 35.4295 -13.5718 1.3552 TIMING: 56000 CPU: 525.232, 0.00939994/step Wall: 525.232, 0.00939994/step, 0.114888 hours remaining, 3763.093750 MB of memory in use. ENERGY: 56000 1906.8254 10436.5117 6901.3852 85.1844 -81382.0918 533.7557 0.0000 0.0000 24537.2071 -36981.2224 311.8220 -61518.4295 -36755.1952 309.5253 229.7426 260.6891 349346.2743 2.4575 2.0719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 543.814 LDB: ============== END OF LOAD BALANCING =============== 543.814 LDB: =============== DONE WITH MIGRATION ================ 543.815 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 544.191 LDB: Largest compute 3050 load 0.042254 is 12.8% of average load 0.330442 LDB: Average compute 0.011287 is 3.4% of average load 0.330442 LDB: TIME 544.195 LOAD: AVG 0.330442 MAX 0.360668 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3763.09 MB LDB: TIME 544.196 LOAD: AVG 0.330442 MAX 0.360668 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3763.09 MB LDB: TIME 544.2 LOAD: AVG 0.330442 MAX 0.348333 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3763.09 MB LDB: ============== END OF LOAD BALANCING =============== 544.202 LDB: =============== DONE WITH MIGRATION ================ 544.205 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 56500 WRITING COORDINATES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 56500 TO 310 KELVIN. PRESSURE: 56500 -422.533 -368.888 -129.266 -368.888 33.1951 -114.242 -129.266 -114.242 89.8781 GPRESSURE: 56500 -296.617 -236.131 -233.476 -479.639 -68.3909 7.77649 -133.048 -46.0647 110.223 PRESSAVG: 56500 121.88 -25.4332 -19.1166 -25.4332 88.5042 24.8275 -19.1166 24.8275 -1.32341 GPRESSAVG: 56500 121.576 -26.2815 -18.6894 -23.9713 86.3533 24.4289 -19.6994 25.9884 -0.616561 TIMING: 56500 CPU: 529.905, 0.00934703/step Wall: 529.905, 0.00934703/step, 0.112943 hours remaining, 3763.093750 MB of memory in use. ENERGY: 56500 1901.5409 10399.8729 6843.3025 86.1680 -81412.4102 552.0472 0.0000 0.0000 24491.7142 -37137.7644 311.2439 -61629.4786 -36947.5556 310.7888 -99.8200 -84.9285 350563.9987 69.6871 69.1043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 WRITING COORDINATES TO DCD FILE AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 57000 TO 310 KELVIN. PRESSURE: 57000 -75.8331 -185.716 -93.3189 -185.716 110.873 -51.5926 -93.3189 -51.5926 838.368 GPRESSURE: 57000 -75.2077 -180.429 -140.221 -165.408 126.204 65.5253 -121.71 1.28556 780.81 PRESSAVG: 57000 60.1338 -29.3708 16.8479 -29.3708 47.1425 6.35847 16.8479 6.35847 8.80682 GPRESSAVG: 57000 60.02 -27.5443 16.7279 -28.9962 46.7176 8.32325 17.2816 5.81305 8.56357 TIMING: 57000 CPU: 534.569, 0.00932822/step Wall: 534.569, 0.00932822/step, 0.11142 hours remaining, 3763.093750 MB of memory in use. ENERGY: 57000 1862.0961 10389.7997 6911.8535 90.2531 -81174.0967 505.3096 0.0000 0.0000 24431.6940 -36983.0907 310.4811 -61414.7846 -36762.7770 310.3598 291.1361 277.2686 350275.8337 38.6944 38.4337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE AT STEP 57500 WRITING COORDINATES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 57500 TO 310 KELVIN. PRESSURE: 57500 -98.4707 -0.140465 -296.972 -0.140465 -221.505 59.8758 -296.972 59.8758 -288.621 GPRESSURE: 57500 26.7576 0.574978 -320.896 -59.3736 -134.414 -52.0565 -160.614 -189.258 -379.147 PRESSAVG: 57500 73.2795 26.9157 -1.46305 26.9157 53.428 5.89364 -1.46305 5.89364 0.798306 GPRESSAVG: 57500 72.9519 28.8682 -0.671268 27.1658 56.7797 6.22448 -1.08915 7.34557 0.365163 TIMING: 57500 CPU: 539.204, 0.00926951/step Wall: 539.204, 0.00926952/step, 0.109432 hours remaining, 3763.093750 MB of memory in use. ENERGY: 57500 1918.4696 10404.7197 6884.5838 85.0004 -81197.2742 364.4703 0.0000 0.0000 24307.5767 -37232.4536 308.9038 -61540.0303 -37069.8358 309.8392 -202.8656 -162.2679 350182.6045 42.5019 43.3656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 558.701 LDB: ============== END OF LOAD BALANCING =============== 558.701 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 558.703 LDB: ============= START OF LOAD BALANCING ============== 559.077 LDB: Largest compute 1294 load 0.040435 is 12.2% of average load 0.330957 LDB: Average compute 0.011322 is 3.4% of average load 0.330957 LDB: TIME 559.08 LOAD: AVG 0.330957 MAX 0.361884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3763.09 MB LDB: TIME 559.083 LOAD: AVG 0.330957 MAX 0.361884 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3763.09 MB LDB: TIME 559.085 LOAD: AVG 0.330957 MAX 0.348905 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3763.09 MB LDB: ============== END OF LOAD BALANCING =============== 559.088 LDB: =============== DONE WITH MIGRATION ================ 559.09 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 58000 TO 310 KELVIN. PRESSURE: 58000 2.71729 98.4074 213.192 98.4074 -658.267 -110.394 213.192 -110.394 269.25 GPRESSURE: 58000 -87.1685 188.337 166.942 71.6525 -489.655 -19.3583 89.1508 -63.4109 259.762 PRESSAVG: 58000 44.0238 -3.47896 -39.8735 -3.47896 64.2025 -65.7416 -39.8735 -65.7416 2.19572 GPRESSAVG: 58000 45.17 -3.517 -40.1524 -1.02539 65.9113 -66.5484 -40.7888 -67.6214 2.7188 TIMING: 58000 CPU: 543.885, 0.0093625/step Wall: 543.885, 0.0093625/step, 0.109229 hours remaining, 3763.093750 MB of memory in use. ENERGY: 58000 1854.7200 10452.4701 6979.1536 98.1550 -81568.9600 486.3495 0.0000 0.0000 24599.4010 -37098.7110 312.6124 -61698.1120 -36751.8709 309.6747 -128.7668 -105.6873 348146.1014 36.8074 37.9333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING COORDINATES TO DCD FILE AT STEP 58500 WRITING COORDINATES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 58500 TO 310 KELVIN. PRESSURE: 58500 156.56 -67.9095 384.759 -67.9095 -225.422 242.642 384.759 242.642 176.899 GPRESSURE: 58500 34.2201 14.274 427.291 -60.8008 -126.168 208.045 249.238 186.775 184.209 PRESSAVG: 58500 49.8629 -46.3136 6.30539 -46.3136 -18.4306 -21.169 6.30539 -21.169 -8.77877 GPRESSAVG: 58500 50.5894 -48.4976 7.54912 -46.4352 -20.174 -21.2988 6.46126 -19.6039 -8.19075 TIMING: 58500 CPU: 548.556, 0.0093417/step Wall: 548.556, 0.0093417/step, 0.107689 hours remaining, 3763.093750 MB of memory in use. ENERGY: 58500 1897.8507 10456.0512 6895.7969 85.2780 -81408.9902 518.0096 0.0000 0.0000 24367.0794 -37188.9244 309.6600 -61556.0038 -36961.7286 310.4104 36.0124 30.7537 350834.6112 7.5511 7.4082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58500 WRITING COORDINATES TO DCD FILE AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 59000 TO 310 KELVIN. PRESSURE: 59000 188.579 -2.71285 48.6965 -2.71285 557.687 -2.33257 48.6965 -2.33257 -621.731 GPRESSURE: 59000 272.117 -73.9251 21.1197 -149.765 480.578 68.5337 85.4601 -117.136 -579.395 PRESSAVG: 59000 6.53375 -22.045 6.06425 -22.045 -1.17421 42.0902 6.06425 42.0902 -4.32885 GPRESSAVG: 59000 6.30452 -24.1482 5.96969 -22.5095 -1.16076 41.822 6.89024 41.5996 -2.72089 TIMING: 59000 CPU: 553.215, 0.0093178/step Wall: 553.215, 0.0093178/step, 0.106119 hours remaining, 3763.093750 MB of memory in use. ENERGY: 59000 1852.9748 10516.9063 6934.7608 86.0112 -81950.7723 907.7851 0.0000 0.0000 24319.3891 -37332.9451 309.0540 -61652.3341 -37240.0173 310.3990 41.5118 57.7665 348169.3922 0.3436 0.8076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 573.641 LDB: ============== END OF LOAD BALANCING =============== 573.641 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 573.643 LDB: ============= START OF LOAD BALANCING ============== 574.015 LDB: Largest compute 1458 load 0.038092 is 11.5% of average load 0.331119 LDB: Average compute 0.011316 is 3.4% of average load 0.331119 LDB: TIME 574.019 LOAD: AVG 0.331119 MAX 0.360493 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3763.09 MB LDB: TIME 574.021 LOAD: AVG 0.331119 MAX 0.360493 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3763.09 MB LDB: TIME 574.024 LOAD: AVG 0.331119 MAX 0.349089 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3763.09 MB LDB: ============== END OF LOAD BALANCING =============== 574.027 LDB: =============== DONE WITH MIGRATION ================ 574.028 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 59500 WRITING COORDINATES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 59500 TO 310 KELVIN. PRESSURE: 59500 -757.053 -321.121 -316.737 -321.121 648.481 101.377 -316.737 101.377 307.222 GPRESSURE: 59500 -652.397 -366.329 -290.434 -110.714 640.849 -51.9771 -352.555 214.404 291.775 PRESSAVG: 59500 -42.7058 -19.2585 7.78285 -19.2585 65.0306 45.6212 7.78285 45.6212 -3.3452 GPRESSAVG: 59500 -39.7197 -20.2731 9.8908 -18.137 64.0727 44.2005 6.91281 43.2904 -3.47439 TIMING: 59500 CPU: 557.888, 0.00934634/step Wall: 557.888, 0.00934634/step, 0.105146 hours remaining, 3763.093750 MB of memory in use. ENERGY: 59500 1901.3479 10412.5396 6879.6331 96.4499 -81668.4969 518.7101 0.0000 0.0000 24337.8784 -37521.9379 309.2889 -61859.8163 -37370.2405 310.2394 66.2166 93.4089 348442.0820 6.3265 6.9596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 WRITING COORDINATES TO DCD FILE AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 60000 TO 310 KELVIN. PRESSURE: 60000 58.834 -105.742 73.0988 -105.742 -319.343 58.6113 73.0988 58.6113 -345.567 GPRESSURE: 60000 -3.8302 -40.0877 -108.453 -245.85 -287.109 60.5812 2.61606 144.724 -331.388 PRESSAVG: 60000 -108.157 -30.2144 -18.8349 -30.2144 2.32136 0.47041 -18.8349 0.47041 0.72116 GPRESSAVG: 60000 -108.464 -28.1466 -20.0941 -31.5827 3.4316 2.4174 -20.1446 -0.110631 1.3452 TIMING: 60000 CPU: 562.586, 0.0093945/step Wall: 562.586, 0.0093945/step, 0.104383 hours remaining, 3763.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60000 1916.3235 10293.4039 6918.2985 81.8162 -81651.2733 551.6305 0.0000 0.0000 24049.4178 -37840.3830 305.6231 -61889.8008 -37756.2941 307.4966 -202.0255 -207.4424 349072.2321 -35.0383 -34.5623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE AT STEP 60500 WRITING COORDINATES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 60500 TO 310 KELVIN. PRESSURE: 60500 -272.268 -270.325 -98.9035 -270.325 104.532 128.725 -98.9035 128.725 72.981 GPRESSURE: 60500 -75.947 -304.306 -29.4083 -224.825 52.5755 339.403 -60.2795 -29.2224 20.1439 PRESSAVG: 60500 -123.222 -46.7136 -17.4182 -46.7136 -12.021 39.7861 -17.4182 39.7861 -2.15695 GPRESSAVG: 60500 -121.376 -48.0736 -17.5451 -45.3788 -12.7567 39.6485 -17.4727 38.7191 -2.03924 TIMING: 60500 CPU: 567.276, 0.00938042/step Wall: 567.276, 0.00938042/step, 0.102924 hours remaining, 3763.093750 MB of memory in use. ENERGY: 60500 1836.6129 10429.8077 6873.7897 87.9029 -81684.3630 529.6563 0.0000 0.0000 24391.3425 -37535.2510 309.9684 -61926.5935 -37288.0335 306.5898 -31.5849 -1.0758 348414.8020 -45.8000 -45.3906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 588.648 LDB: ============== END OF LOAD BALANCING =============== 588.648 LDB: =============== DONE WITH MIGRATION ================ 588.649 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 589.019 LDB: Largest compute 766 load 0.041958 is 12.7% of average load 0.330979 LDB: Average compute 0.011306 is 3.4% of average load 0.330979 LDB: TIME 589.022 LOAD: AVG 0.330979 MAX 0.362157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3763.09 MB LDB: TIME 589.024 LOAD: AVG 0.330979 MAX 0.362157 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3763.09 MB LDB: TIME 589.027 LOAD: AVG 0.330979 MAX 0.348694 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3763.09 MB LDB: ============== END OF LOAD BALANCING =============== 589.029 LDB: =============== DONE WITH MIGRATION ================ 589.031 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 61000 TO 310 KELVIN. PRESSURE: 61000 -453.856 -85.0888 109.689 -85.0888 -420.064 370.46 109.689 370.46 -756.724 GPRESSURE: 61000 -362.314 97.053 10.2585 -298.355 -365.951 232.147 12.8057 407.498 -802.234 PRESSAVG: 61000 -92.669 -36.7307 -25.5035 -36.7307 56.8003 -29.1312 -25.5035 -29.1312 2.0269 GPRESSAVG: 61000 -91.9241 -34.6403 -24.1582 -37.207 57.8676 -30.2632 -26.4783 -29.234 2.59128 TIMING: 61000 CPU: 571.956, 0.00936111/step Wall: 571.956, 0.00936111/step, 0.101412 hours remaining, 3763.093750 MB of memory in use. ENERGY: 61000 1871.1859 10485.8974 6867.7647 85.1507 -81494.3907 480.9916 0.0000 0.0000 24473.7782 -37229.6223 311.0160 -61703.4005 -36928.6211 309.1333 -543.5482 -510.1663 349459.0077 -11.2806 -10.4884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE AT STEP 61500 WRITING COORDINATES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 61500 TO 310 KELVIN. PRESSURE: 61500 338.044 -217.612 -278.555 -217.612 -551.604 39.0667 -278.555 39.0667 -130.545 GPRESSURE: 61500 173.599 19.1817 -202.622 -70.942 -440.314 165.688 -373.46 -93.3246 -106.851 PRESSAVG: 61500 -23.8106 -10.9741 -74.8961 -10.9741 69.1527 -44.5324 -74.8961 -44.5324 2.29065 GPRESSAVG: 61500 -24.0866 -10.868 -74.8442 -12.0288 68.273 -44.3414 -73.3261 -42.5066 0.99839 TIMING: 61500 CPU: 576.624, 0.00933468/step Wall: 576.624, 0.00933468/step, 0.0998292 hours remaining, 3763.093750 MB of memory in use. ENERGY: 61500 1915.2857 10393.2431 6907.9276 80.7673 -81518.5839 507.5346 0.0000 0.0000 24229.3437 -37484.4820 307.9097 -61713.8256 -37346.3004 309.7511 -114.7014 -124.5219 349262.9021 15.8776 15.0616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61500 WRITING COORDINATES TO DCD FILE AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 62000 TO 310 KELVIN. PRESSURE: 62000 168.663 89.4462 -129.116 89.4462 -75.2685 36.4018 -129.116 36.4018 178.406 GPRESSURE: 62000 256.063 73.5543 -109.471 52.8227 -211.968 23.3778 -66.6333 228.405 294.263 PRESSAVG: 62000 -55.5611 6.29934 -21.3452 6.29934 -84.482 0.886047 -21.3452 0.886047 2.15376 GPRESSAVG: 62000 -56.286 6.73585 -20.6659 5.91662 -85.8855 -0.041904 -22.0295 6.03497 2.22487 TIMING: 62000 CPU: 581.288, 0.009329/step Wall: 581.288, 0.009329/step, 0.0984727 hours remaining, 3763.093750 MB of memory in use. ENERGY: 62000 1878.9814 10350.5924 6908.8766 80.3295 -81687.9584 664.9663 0.0000 0.0000 24607.9598 -37196.2523 312.7212 -61804.2121 -36976.9736 308.6272 90.6003 112.7861 350225.0098 -45.9631 -46.6489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE AT STEP 62500 WRITING COORDINATES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 62500 TO 310 KELVIN. PRESSURE: 62500 -247.116 113.217 179.112 113.217 -368.377 -157.052 179.112 -157.052 86.0409 GPRESSURE: 62500 -151.671 156.245 238.492 -69.8638 -393.845 -234.014 129.647 -43.5343 38.3368 PRESSAVG: 62500 -23.9262 -13.7789 34.4573 -13.7789 -56.6151 -14.5298 34.4573 -14.5298 9.04415 GPRESSAVG: 62500 -23.2975 -14.5089 34.6068 -14.7749 -55.8958 -13.0781 34.2081 -15.5981 6.97417 TIMING: 62500 CPU: 585.961, 0.00934496/step Wall: 585.961, 0.00934496/step, 0.0973434 hours remaining, 3763.093750 MB of memory in use. ENERGY: 62500 1962.1317 10493.9123 6877.4454 93.7378 -81325.5930 486.6499 0.0000 0.0000 24561.8062 -36849.9097 312.1346 -61411.7159 -36595.3033 309.9898 -176.4842 -169.0598 351084.0682 -23.8324 -24.0731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 603.607 LDB: ============== END OF LOAD BALANCING =============== 603.607 LDB: =============== DONE WITH MIGRATION ================ 603.608 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 603.982 LDB: Largest compute 300 load 0.040795 is 12.4% of average load 0.329789 LDB: Average compute 0.011258 is 3.4% of average load 0.329789 LDB: TIME 603.985 LOAD: AVG 0.329789 MAX 0.37238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3763.09 MB LDB: TIME 603.987 LOAD: AVG 0.329789 MAX 0.37238 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3763.09 MB LDB: TIME 603.989 LOAD: AVG 0.329789 MAX 0.347731 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3763.09 MB LDB: ============== END OF LOAD BALANCING =============== 603.992 LDB: =============== DONE WITH MIGRATION ================ 603.995 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 63000 WRITING COORDINATES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 63000 TO 310 KELVIN. PRESSURE: 63000 607.76 41.1288 -65.0449 41.1288 -156.385 -215.355 -65.0449 -215.355 265.73 GPRESSURE: 63000 545.464 73.0047 -90.5835 10.4761 -85.1211 -237.196 -124.327 -194.031 327.424 PRESSAVG: 63000 0.30019 -0.939977 18.8322 -0.939977 -4.48778 -42.5362 18.8322 -42.5362 -1.69445 GPRESSAVG: 63000 0.372774 -3.03845 17.0398 0.553968 -4.3432 -40.55 18.9302 -44.2033 -1.82534 TIMING: 63000 CPU: 590.656, 0.00939021/step Wall: 590.656, 0.00939021/step, 0.0965105 hours remaining, 3763.093750 MB of memory in use. ENERGY: 63000 1949.3442 10556.8191 6911.1367 96.6859 -81390.4384 619.3255 0.0000 0.0000 24493.6552 -36763.4718 311.2686 -61257.1269 -36633.9673 311.3537 239.0349 262.5890 351004.2089 -1.9607 -1.9319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE AT STEP 63500 WRITING COORDINATES TO RESTART FILE AT STEP 63500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 63500 TO 310 KELVIN. PRESSURE: 63500 -215.356 284.325 -0.83243 284.325 27.1496 -203.205 -0.83243 -203.205 101.182 GPRESSURE: 63500 -295.734 170.966 134.925 220.711 91.0812 -116.73 43.7244 -190.42 148.525 PRESSAVG: 63500 -7.62789 -12.074 41.1619 -12.074 18.3053 23.4878 41.1619 23.4878 -0.589847 GPRESSAVG: 63500 -5.05323 -11.3019 39.7654 -11.4296 18.0855 24.2909 41.2815 23.1182 -1.72377 TIMING: 63500 CPU: 595.377, 0.00944288/step Wall: 595.377, 0.00944288/step, 0.0957403 hours remaining, 3763.093750 MB of memory in use. ENERGY: 63500 1918.3217 10416.4492 6884.0171 98.2637 -81372.0831 505.1203 0.0000 0.0000 24583.5794 -36966.3317 312.4113 -61549.9111 -36667.4074 311.4434 -29.0083 -18.7093 349751.3538 3.3625 3.7695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63500 WRITING COORDINATES TO DCD FILE AT STEP 64000 WRITING COORDINATES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 64000 TO 310 KELVIN. PRESSURE: 64000 -641.882 -93.5704 189.631 -93.5704 0.690039 429.544 189.631 429.544 -383.821 GPRESSURE: 64000 -576.184 -216.53 171.507 109.366 32.9209 456.949 180.367 309.017 -376.144 PRESSAVG: 64000 36.3661 -35.4456 46.7283 -35.4456 65.39 -3.09679 46.7283 -3.09679 8.26248 GPRESSAVG: 64000 35.6567 -35.6293 45.0444 -32.8233 64.7697 -3.38028 49.1079 -4.2025 6.66076 TIMING: 64000 CPU: 600.144, 0.00953384/step Wall: 600.144, 0.00953384/step, 0.0953384 hours remaining, 3763.093750 MB of memory in use. ENERGY: 64000 1874.7756 10536.4889 6920.1498 88.4371 -81315.1110 416.9753 0.0000 0.0000 24400.5219 -37077.7624 310.0850 -61478.2843 -36935.4826 310.4716 -341.6710 -306.4688 349695.5683 36.6729 35.6957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 618.733 LDB: ============== END OF LOAD BALANCING =============== 618.733 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 618.735 LDB: ============= START OF LOAD BALANCING ============== 619.113 LDB: Largest compute 163 load 0.042221 is 12.8% of average load 0.330559 LDB: Average compute 0.011276 is 3.4% of average load 0.330559 LDB: TIME 619.116 LOAD: AVG 0.330559 MAX 0.36677 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3763.09 MB LDB: TIME 619.118 LOAD: AVG 0.330559 MAX 0.36677 PROXIES: TOTAL 1095 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3763.09 MB LDB: TIME 619.122 LOAD: AVG 0.330559 MAX 0.348041 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3763.09 MB LDB: ============== END OF LOAD BALANCING =============== 619.125 LDB: =============== DONE WITH MIGRATION ================ 619.127 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 64500 WRITING COORDINATES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 64500 TO 310 KELVIN. PRESSURE: 64500 -247.994 -100.923 143.01 -100.923 -189.278 216.12 143.01 216.12 21.7257 GPRESSURE: 64500 -302.456 -227.99 347.7 35.1603 -78.2624 164.502 171.151 -90.4425 72.444 PRESSAVG: 64500 66.0147 34.6435 41.7728 34.6435 78.6264 40.9934 41.7728 40.9934 -3.76327 GPRESSAVG: 64500 65.4084 35.2947 41.5327 35.3051 76.1109 40.2894 42.2134 40.0867 -3.97446 TIMING: 64500 CPU: 604.852, 0.00941494/step Wall: 604.852, 0.00941493/step, 0.0928417 hours remaining, 3763.093750 MB of memory in use. ENERGY: 64500 1874.3862 10545.5367 6915.9833 83.4784 -81106.6599 367.0387 0.0000 0.0000 24552.2580 -36767.9787 312.0133 -61320.2366 -36480.1688 309.8991 -138.5154 -102.7582 349450.9387 46.9593 45.8483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64500 WRITING COORDINATES TO DCD FILE AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 65000 TO 310 KELVIN. PRESSURE: 65000 51.3142 316.843 -268.827 316.843 299.86 362.625 -268.827 362.625 162.432 GPRESSURE: 65000 56.9453 205.834 -371.71 228.977 279.384 238.373 -80.6048 321.629 272.107 PRESSAVG: 65000 -82.7541 44.0819 15.2513 44.0819 18.9616 8.71941 15.2513 8.71941 -8.08014 GPRESSAVG: 65000 -84.1017 43.5439 14.2147 44.1984 18.2806 8.19394 14.6943 9.7173 -8.67645 TIMING: 65000 CPU: 609.559, 0.00941544/step Wall: 609.559, 0.00941544/step, 0.091539 hours remaining, 3763.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 65000 1882.5115 10498.5025 6931.5289 97.6130 -81030.9887 457.3287 0.0000 0.0000 24527.9376 -36635.5666 311.7042 -61163.5042 -36367.7651 311.4479 171.2022 202.8120 349701.8891 -23.9575 -24.8325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE AT STEP 65500 WRITING COORDINATES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 65500 TO 310 KELVIN. PRESSURE: 65500 188.089 -269.963 134.337 -269.963 16.2305 -28.5903 134.337 -28.5903 948.236 GPRESSURE: 65500 202.26 -164.015 229.831 -433.841 -33.6945 -65.2955 72.7969 119.269 990.27 PRESSAVG: 65500 8.10445 -38.0212 39.2186 -38.0212 -50.5691 -40.4852 39.2186 -40.4852 -0.676269 GPRESSAVG: 65500 8.74236 -38.365 39.552 -38.8986 -47.0508 -41.262 40.5086 -39.2826 -0.435611 TIMING: 65500 CPU: 614.228, 0.00933802/step Wall: 614.228, 0.00933802/step, 0.0894894 hours remaining, 3763.093750 MB of memory in use. ENERGY: 65500 1860.4452 10410.2541 6876.2026 87.8140 -81205.1764 623.4045 0.0000 0.0000 24143.9714 -37203.0846 306.8247 -61347.0560 -37164.8829 311.6198 384.1851 386.2785 349605.0280 -14.3803 -12.9147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 633.729 LDB: ============== END OF LOAD BALANCING =============== 633.729 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 633.731 LDB: ============= START OF LOAD BALANCING ============== 634.103 LDB: Largest compute 1458 load 0.041288 is 12.5% of average load 0.330619 LDB: Average compute 0.011276 is 3.4% of average load 0.330619 LDB: TIME 634.107 LOAD: AVG 0.330619 MAX 0.355209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3763.09 MB LDB: TIME 634.108 LOAD: AVG 0.330619 MAX 0.355209 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3763.09 MB LDB: TIME 634.111 LOAD: AVG 0.330619 MAX 0.348596 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3763.09 MB LDB: ============== END OF LOAD BALANCING =============== 634.113 LDB: =============== DONE WITH MIGRATION ================ 634.115 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 66000 TO 310 KELVIN. PRESSURE: 66000 -119.525 -361.879 -215.916 -361.879 156.215 116.252 -215.916 116.252 165.03 GPRESSURE: 66000 -128.104 -252.874 -90.5357 -425.31 274.77 -34.851 -290.095 6.46224 193.27 PRESSAVG: 66000 10.3466 -24.0834 70.65 -24.0834 -51.7557 26.9732 70.65 26.9732 -3.94284 GPRESSAVG: 66000 11.1018 -24.339 70.3515 -24.9175 -53.6649 25.3618 70.1086 26.7136 -3.91056 TIMING: 66000 CPU: 618.895, 0.00933357/step Wall: 618.895, 0.00933357/step, 0.0881504 hours remaining, 3763.093750 MB of memory in use. ENERGY: 66000 1905.2740 10466.2885 6853.8866 105.5954 -81382.5816 579.8882 0.0000 0.0000 24398.0298 -37073.6191 310.0533 -61471.6489 -36838.1243 308.4692 67.2398 113.3120 349611.3893 -15.1173 -15.4912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE AT STEP 66500 WRITING COORDINATES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 66500 TO 310 KELVIN. PRESSURE: 66500 -39.6499 272.5 243.266 272.5 362.13 -244.774 243.266 -244.774 301.174 GPRESSURE: 66500 -24.0474 307.015 267.101 89.4404 258.733 -223.828 168.477 -114.875 368.724 PRESSAVG: 66500 -54.4154 -24.9389 54.4393 -24.9389 -57.6612 12.4718 54.4393 12.4718 -2.23222 GPRESSAVG: 66500 -55.5831 -25.9992 55.7269 -21.1116 -58.5761 12.8418 53.5443 11.5368 -2.50363 TIMING: 66500 CPU: 623.556, 0.00932192/step Wall: 623.556, 0.00932192/step, 0.0867457 hours remaining, 3763.093750 MB of memory in use. ENERGY: 66500 1893.9130 10375.5390 6874.7765 82.0788 -81289.2520 639.7785 0.0000 0.0000 24513.6795 -36909.4867 311.5230 -61423.1662 -36755.3590 310.3459 207.8848 201.1365 351119.2001 -38.1029 -38.8876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 REASSIGNING VELOCITIES AT STEP 67000 TO 310 KELVIN. PRESSURE: 67000 45.2124 89.059 2.60233 89.059 -4.34683 -95.7597 2.60233 -95.7597 405.723 GPRESSURE: 67000 -18.6046 227.841 225.401 51.1787 98.2762 -125.7 12.989 -9.23785 403.876 PRESSAVG: 67000 77.209 -27.1519 26.3893 -27.1519 12.6238 14.0142 26.3893 14.0142 6.59229 GPRESSAVG: 67000 76.3848 -27.4439 23.4973 -26.4071 12.8683 15.3101 26.6484 10.8932 4.62393 TIMING: 67000 CPU: 628.208, 0.00930481/step Wall: 628.208, 0.00930481/step, 0.0852941 hours remaining, 3763.093750 MB of memory in use. ENERGY: 67000 1945.1545 10408.8676 6855.9912 89.5167 -81261.0369 682.3496 0.0000 0.0000 24479.9848 -36799.1725 311.0948 -61279.1573 -36570.6216 310.5251 148.8629 161.1827 352346.9567 32.1417 31.2924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 WRITING COORDINATES TO DCD FILE AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 648.649 LDB: ============== END OF LOAD BALANCING =============== 648.649 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 648.651 LDB: ============= START OF LOAD BALANCING ============== 649.027 LDB: Largest compute 1458 load 0.040855 is 12.4% of average load 0.328853 LDB: Average compute 0.011229 is 3.4% of average load 0.328853 LDB: TIME 649.029 LOAD: AVG 0.328853 MAX 0.361243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3763.09 MB LDB: TIME 649.032 LOAD: AVG 0.328853 MAX 0.361243 PROXIES: TOTAL 1100 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3763.09 MB LDB: TIME 649.036 LOAD: AVG 0.328853 MAX 0.346175 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3763.09 MB LDB: ============== END OF LOAD BALANCING =============== 649.039 LDB: =============== DONE WITH MIGRATION ================ 649.041 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 67500 WRITING COORDINATES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 67500 TO 310 KELVIN. PRESSURE: 67500 392.402 94.576 49.2218 94.576 166.653 -195.942 49.2218 -195.942 -505.86 GPRESSURE: 67500 253.263 223.77 113.637 166.184 216.21 -136.14 -102.987 96.3623 -320.777 PRESSAVG: 67500 13.9116 4.2401 -13.3175 4.2401 2.45861 8.00253 -13.3175 8.00253 12.9275 GPRESSAVG: 67500 11.1649 3.29004 -14.6822 4.85406 1.76492 8.09378 -12.005 7.88303 13.4186 TIMING: 67500 CPU: 632.895, 0.009373/step Wall: 632.895, 0.009373/step, 0.0846174 hours remaining, 3763.093750 MB of memory in use. ENERGY: 67500 1908.7110 10405.8397 6913.6526 85.1317 -81454.5824 699.1939 0.0000 0.0000 24365.8289 -37076.2247 309.6441 -61442.0536 -36903.3081 310.9034 17.7316 49.5652 349626.0524 9.7659 8.7828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 WRITING COORDINATES TO DCD FILE AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 68000 TO 310 KELVIN. PRESSURE: 68000 295.351 -29.0936 -199.284 -29.0936 -237.99 -106.806 -199.284 -106.806 -146.069 GPRESSURE: 68000 340.077 -147.568 -312.222 21.5488 -153.384 26.1878 -197.999 -31.174 -212.596 PRESSAVG: 68000 -63.9474 -16.2797 -45.248 -16.2797 -30.022 5.30741 -45.248 5.30741 -5.6076 GPRESSAVG: 68000 -62.9556 -16.2757 -44.006 -15.8002 -30.2742 5.01296 -44.6938 4.00155 -7.36835 TIMING: 68000 CPU: 637.545, 0.00929912/step Wall: 637.545, 0.00929912/step, 0.0826589 hours remaining, 3769.093750 MB of memory in use. ENERGY: 68000 1900.8587 10444.9925 6916.2092 80.7671 -81417.8131 667.0242 0.0000 0.0000 24425.0388 -36982.9227 310.3966 -61407.9615 -36757.6812 310.9839 -29.5692 -8.6343 350112.2801 -33.1924 -33.5327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE AT STEP 68500 WRITING COORDINATES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 68500 TO 310 KELVIN. PRESSURE: 68500 -97.3296 -154.829 37.0382 -154.829 513.221 -65.1776 37.0382 -65.1776 964.114 GPRESSURE: 68500 -5.64531 -222.378 120.794 -86.5183 510.984 -183.733 92.4563 -287.612 848.765 PRESSAVG: 68500 -32.549 -24.2452 -77.6432 -24.2452 14.3959 28.0516 -77.6432 28.0516 3.92278 GPRESSAVG: 68500 -32.3071 -23.2426 -77.4869 -24.8111 13.7006 26.9725 -79.3868 25.942 3.48204 TIMING: 68500 CPU: 642.204, 0.00931863/step Wall: 642.204, 0.00931864/step, 0.0815381 hours remaining, 3769.093750 MB of memory in use. ENERGY: 68500 1882.1968 10418.5349 6857.8785 93.6051 -81464.6036 664.7843 0.0000 0.0000 24455.8616 -37091.7424 310.7883 -61547.6040 -36954.1348 310.8135 460.0018 451.3677 350377.1140 -4.7434 -5.0415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 663.547 LDB: ============== END OF LOAD BALANCING =============== 663.547 LDB: =============== DONE WITH MIGRATION ================ 663.548 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 663.917 LDB: Largest compute 300 load 0.039551 is 12.0% of average load 0.329519 LDB: Average compute 0.011261 is 3.4% of average load 0.329519 LDB: TIME 663.92 LOAD: AVG 0.329519 MAX 0.360322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.09 MB LDB: TIME 663.923 LOAD: AVG 0.329519 MAX 0.360322 PROXIES: TOTAL 1099 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3769.09 MB LDB: TIME 663.925 LOAD: AVG 0.329519 MAX 0.347455 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3769.09 MB LDB: ============== END OF LOAD BALANCING =============== 663.927 LDB: =============== DONE WITH MIGRATION ================ 663.929 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 69000 WRITING COORDINATES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 69000 TO 310 KELVIN. PRESSURE: 69000 -721.444 -63.5465 -327.493 -63.5465 82.8254 488.952 -327.493 488.952 116.966 GPRESSURE: 69000 -640.508 -58.6138 -327.21 71.4506 -32.3122 448.424 -259.669 199.632 150.715 PRESSAVG: 69000 -35.6387 -30.6117 -36.8197 -30.6117 13.2499 79.1798 -36.8197 79.1798 7.40986 GPRESSAVG: 69000 -36.2021 -31.9184 -36.9558 -29.3637 13.2223 78.9778 -37.847 78.8172 8.13674 TIMING: 69000 CPU: 646.856, 0.00930443/step Wall: 646.856, 0.00930443/step, 0.0801215 hours remaining, 3769.093750 MB of memory in use. ENERGY: 69000 1862.1380 10503.6958 6910.3268 84.9901 -81414.3034 448.8291 0.0000 0.0000 24290.6960 -37313.6276 308.6893 -61604.3236 -37182.4798 310.3019 -173.8845 -174.0350 350020.6917 -4.9930 -4.9477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 69500 TO 310 KELVIN. PRESSURE: 69500 184.781 149.081 -88.4606 149.081 -459.329 -155.018 -88.4606 -155.018 457.06 GPRESSURE: 69500 60.4245 346.081 -72.0388 174.359 -307.123 -5.01782 -135.21 41.1861 440.139 PRESSAVG: 69500 -51.3432 67.0014 -54.4692 67.0014 0.431058 79.3821 -54.4692 79.3821 -8.75025 GPRESSAVG: 69500 -53.0854 68.3725 -52.7647 67.6836 2.10501 77.1242 -55.3212 80.3051 -8.55443 TIMING: 69500 CPU: 651.492, 0.00927152/step Wall: 651.492, 0.00927152/step, 0.0785504 hours remaining, 3769.093750 MB of memory in use. ENERGY: 69500 1837.1337 10444.2063 6830.0349 83.2631 -81722.1222 903.6268 0.0000 0.0000 24386.6019 -37237.2554 309.9081 -61623.8573 -37049.4081 309.1341 60.8373 64.4799 350058.1655 -19.8875 -19.8450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING COORDINATES TO DCD FILE AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 70000 TO 310 KELVIN. PRESSURE: 70000 551.128 -9.22215 312.805 -9.22215 760.413 -129.246 312.805 -129.246 778.662 GPRESSURE: 70000 690.911 13.0832 284.871 34.4705 686.573 -133.861 277.761 -197.33 822.813 PRESSAVG: 70000 -137.101 80.8786 -39.0597 80.8786 -122.097 3.20948 -39.0597 3.20948 2.82025 GPRESSAVG: 70000 -137.547 77.9632 -41.0719 82.2669 -122.946 2.38177 -38.2272 4.32902 4.82652 TIMING: 70000 CPU: 656.14, 0.00929655/step Wall: 656.14, 0.00929655/step, 0.0774713 hours remaining, 3769.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70000 1871.7790 10292.3414 6865.4527 97.9465 -81435.8595 662.5834 0.0000 0.0000 24491.0878 -37154.6686 311.2359 -61645.7564 -36939.7283 309.3755 696.7344 733.4323 349548.0578 -85.4594 -85.2220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE AT STEP 70500 WRITING COORDINATES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 70500 TO 310 KELVIN. PRESSURE: 70500 -48.4535 -162.008 -180.313 -162.008 -807.077 428.286 -180.313 428.286 -446.22 GPRESSURE: 70500 -3.81745 -155.211 -195.907 100.493 -732.001 384.061 -271.25 447.849 -465.653 PRESSAVG: 70500 -53.7822 4.65394 17.7808 4.65394 -88.6893 20.6176 17.7808 20.6176 7.12119 GPRESSAVG: 70500 -53.8207 7.46132 17.5466 5.27625 -87.1736 21.3674 17.61 21.887 6.95919 TIMING: 70500 CPU: 660.761, 0.00924238/step Wall: 660.761, 0.00924238/step, 0.0757361 hours remaining, 3769.093750 MB of memory in use. ENERGY: 70500 1951.1223 10419.1392 6926.1785 81.4309 -81471.8281 569.9603 0.0000 0.0000 24187.4636 -37336.5334 307.3774 -61523.9970 -37232.0372 309.6219 -433.9169 -400.4907 350735.7210 -45.1167 -44.6784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 678.406 LDB: ============== END OF LOAD BALANCING =============== 678.406 LDB: =============== DONE WITH MIGRATION ================ 678.407 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 678.776 LDB: Largest compute 163 load 0.040955 is 12.4% of average load 0.329995 LDB: Average compute 0.011261 is 3.4% of average load 0.329995 LDB: TIME 678.779 LOAD: AVG 0.329995 MAX 0.359662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.09 MB LDB: TIME 678.781 LOAD: AVG 0.329995 MAX 0.359662 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3769.09 MB LDB: TIME 678.783 LOAD: AVG 0.329995 MAX 0.347872 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3769.09 MB LDB: ============== END OF LOAD BALANCING =============== 678.785 LDB: =============== DONE WITH MIGRATION ================ 678.787 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 71000 WRITING COORDINATES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 71000 TO 310 KELVIN. PRESSURE: 71000 27.2429 528.603 -38.2104 528.603 -23.2191 -291.198 -38.2104 -291.198 -15.5604 GPRESSURE: 71000 63.6622 398.664 4.99951 451.546 -189.516 -282.457 111.649 -216.185 98 PRESSAVG: 71000 -47.9622 24.9622 2.26521 24.9622 -62.8169 26.8859 2.26521 26.8859 -15.2431 GPRESSAVG: 71000 -46.0573 27.7974 1.46692 25.8805 -63.2046 26.2121 3.70929 26.9739 -14.6748 TIMING: 71000 CPU: 665.404, 0.00928526/step Wall: 665.404, 0.00928526/step, 0.074798 hours remaining, 3769.093750 MB of memory in use. ENERGY: 71000 1921.9365 10444.8688 6881.1793 97.8769 -81709.6714 681.5141 0.0000 0.0000 24254.4779 -37427.8179 308.2291 -61682.2958 -37259.1717 309.3190 -3.8456 -9.2845 349356.2258 -42.0074 -41.3123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE AT STEP 71500 WRITING COORDINATES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 71500 TO 310 KELVIN. PRESSURE: 71500 -182.468 81.0085 -112.055 81.0085 -91.0577 102.501 -112.055 102.501 -749.314 GPRESSURE: 71500 -29.0002 122.772 -38.5307 -6.66865 -199.008 102.953 -173.523 296.13 -760.036 PRESSAVG: 71500 -36.0978 52.9301 -52.7543 52.9301 -42.1052 -22.5748 -52.7543 -22.5748 -0.757054 GPRESSAVG: 71500 -36.1867 51.4695 -54.638 52.2685 -43.2478 -22.9571 -51.5195 -21.8229 1.87492 TIMING: 71500 CPU: 670.028, 0.00924827/step Wall: 670.028, 0.00924827/step, 0.0732155 hours remaining, 3769.093750 MB of memory in use. ENERGY: 71500 1971.9761 10354.5139 6872.0121 92.9726 -81704.5252 696.5837 0.0000 0.0000 24488.6703 -37227.7965 311.2052 -61716.4668 -37021.7501 309.0185 -340.9466 -329.3481 350306.4566 -26.3200 -25.8532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 WRITING COORDINATES TO DCD FILE AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 72000 TO 310 KELVIN. PRESSURE: 72000 -15.2669 211.339 -110.267 211.339 -405.468 112.817 -110.267 112.817 526.229 GPRESSURE: 72000 91.3235 244.247 -110.811 122.39 -309.191 127.816 -117.313 59.1583 300.858 PRESSAVG: 72000 61.9461 21.3405 51.753 21.3405 70.6284 8.48223 51.753 8.48223 6.95704 GPRESSAVG: 72000 62.7278 19.305 53.6589 22.2909 70.4765 7.32196 51.9488 9.60832 7.14818 TIMING: 72000 CPU: 674.68, 0.00930372/step Wall: 674.68, 0.00930372/step, 0.0723623 hours remaining, 3769.093750 MB of memory in use. ENERGY: 72000 1904.3578 10446.6145 6925.7727 95.7637 -81610.5001 666.9472 0.0000 0.0000 24184.8939 -37386.1503 307.3448 -61571.0442 -37243.5868 309.3987 35.1645 27.6636 349704.7132 46.5105 46.7842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 693.255 LDB: ============== END OF LOAD BALANCING =============== 693.255 LDB: =============== DONE WITH MIGRATION ================ 693.256 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 693.633 LDB: Largest compute 920 load 0.039523 is 11.9% of average load 0.330801 LDB: Average compute 0.011290 is 3.4% of average load 0.330801 LDB: TIME 693.637 LOAD: AVG 0.330801 MAX 0.36171 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.09 MB LDB: TIME 693.639 LOAD: AVG 0.330801 MAX 0.36171 PROXIES: TOTAL 1098 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3769.09 MB LDB: TIME 693.642 LOAD: AVG 0.330801 MAX 0.348727 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3769.09 MB LDB: ============== END OF LOAD BALANCING =============== 693.645 LDB: =============== DONE WITH MIGRATION ================ 693.647 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 72500 TO 310 KELVIN. PRESSURE: 72500 -222.557 88.9919 -105.111 88.9919 -210.823 139.903 -105.111 139.903 -133.571 GPRESSURE: 72500 -184.623 183.284 -167.201 36.2277 -52.6679 131.505 65.4978 66.83 -256.271 PRESSAVG: 72500 -160.115 -14.2227 -5.56335 -14.2227 -129.554 -30.6471 -5.56335 -30.6471 -1.19094 GPRESSAVG: 72500 -161.078 -13.1967 -5.54355 -15.9156 -129.258 -29.7398 -3.81366 -32.5864 -1.15749 TIMING: 72500 CPU: 679.351, 0.00934284/step Wall: 679.351, 0.00934284/step, 0.0713689 hours remaining, 3769.093750 MB of memory in use. ENERGY: 72500 1971.1176 10428.3452 6967.0666 88.3332 -81695.4032 676.6547 0.0000 0.0000 24356.6773 -37207.2086 309.5278 -61563.8859 -37096.4785 309.2873 -188.9838 -164.5204 350037.5983 -96.9533 -97.1646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING COORDINATES TO DCD FILE AT STEP 72500 WRITING COORDINATES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73000 TO 310 KELVIN. PRESSURE: 73000 -466.643 305.678 288.027 305.678 -404.011 -323.373 288.027 -323.373 -805.029 GPRESSURE: 73000 -453.47 85.2321 141.808 126.522 -380.624 -369.968 71.3637 -172.565 -731.055 PRESSAVG: 73000 -12.6136 26.7164 5.43588 26.7164 16.564 -45.1107 5.43588 -45.1107 4.10345 GPRESSAVG: 73000 -12.9873 27.6108 5.04162 26.7306 17.4121 -45.5191 5.37324 -42.7683 3.58424 TIMING: 73000 CPU: 684.003, 0.00930341/step Wall: 684.003, 0.00930341/step, 0.0697756 hours remaining, 3769.093750 MB of memory in use. ENERGY: 73000 1927.9084 10525.8632 6898.2582 86.9634 -81628.0164 521.7124 0.0000 0.0000 24185.4253 -37481.8855 307.3515 -61667.3108 -37256.1237 309.1515 -558.5610 -521.7163 349469.5519 2.6846 2.6697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 REASSIGNING VELOCITIES AT STEP 73500 TO 310 KELVIN. PRESSURE: 73500 -478.701 -47.9236 448.903 -47.9236 -103.45 -351.849 448.903 -351.849 543.164 GPRESSURE: 73500 -411.029 -359.632 323.384 -3.60785 -40.4533 -340.94 588.061 -497.779 426.044 PRESSAVG: 73500 -11.7133 37.4896 38.6846 37.4896 102.044 -23.3641 38.6846 -23.3641 -9.73246 GPRESSAVG: 73500 -13.0743 36.5804 38.2025 37.3849 102.209 -21.6651 38.151 -22.5227 -9.25734 TIMING: 73500 CPU: 688.638, 0.00926911/step Wall: 688.638, 0.00926911/step, 0.0682309 hours remaining, 3769.093750 MB of memory in use. ENERGY: 73500 1907.1430 10355.4660 6915.3739 89.5173 -81487.3253 694.0790 0.0000 0.0000 24447.7769 -37077.9692 310.6855 -61525.7461 -36900.9786 310.0494 -12.9958 -8.4792 350203.6739 26.8659 26.6258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 WRITING COORDINATES TO DCD FILE AT STEP 73500 WRITING COORDINATES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 708.146 LDB: ============== END OF LOAD BALANCING =============== 708.146 LDB: =============== DONE WITH MIGRATION ================ 708.147 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 708.515 LDB: Largest compute 722 load 0.043168 is 13.1% of average load 0.329910 LDB: Average compute 0.011261 is 3.4% of average load 0.329910 LDB: TIME 708.517 LOAD: AVG 0.32991 MAX 0.354379 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.09 MB LDB: TIME 708.52 LOAD: AVG 0.32991 MAX 0.354379 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3769.09 MB LDB: TIME 708.523 LOAD: AVG 0.32991 MAX 0.347436 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3769.09 MB LDB: ============== END OF LOAD BALANCING =============== 708.525 LDB: =============== DONE WITH MIGRATION ================ 708.528 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 74000 WRITING COORDINATES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 74000 TO 310 KELVIN. PRESSURE: 74000 -618.926 83.6372 240.217 83.6372 -230.823 -203.428 240.217 -203.428 -207.941 GPRESSURE: 74000 -568.691 -108.317 301.916 91.9841 -171.573 -99.3854 168.033 -248.434 -244.6 PRESSAVG: 74000 -102.018 -7.76996 -15.8462 -7.76996 15.0446 -29.0221 -15.8462 -29.0221 4.66633 GPRESSAVG: 74000 -102.263 -10.6999 -15.8518 -7.67164 15.6238 -29.4395 -14.2652 -27.0568 6.64176 TIMING: 74000 CPU: 693.328, 0.00938101/step Wall: 693.328, 0.00938101/step, 0.0677518 hours remaining, 3769.093750 MB of memory in use. ENERGY: 74000 1915.7692 10544.7337 6911.3254 85.7921 -81445.1786 572.9062 0.0000 0.0000 24344.7118 -37069.9402 309.3758 -61414.6520 -36892.7670 310.3952 -352.5631 -328.2881 349392.8599 -27.4357 -26.6658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE AT STEP 74500 WRITING COORDINATES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 74500 TO 310 KELVIN. PRESSURE: 74500 -35.4556 183.916 -20.4802 183.916 80.6832 50.4369 -20.4802 50.4369 512.567 GPRESSURE: 74500 70.2912 246.995 -42.2815 209.617 9.93199 143.003 -2.09075 101.601 452.79 PRESSAVG: 74500 -20.3474 54.8035 -24.2402 54.8035 95.4035 -18.6185 -24.2402 -18.6185 6.09556 GPRESSAVG: 74500 -18.9994 56.2341 -22.6954 55.28 93.2821 -19.6243 -25.0436 -16.8341 6.64907 TIMING: 74500 CPU: 698.003, 0.00935073/step Wall: 698.003, 0.00935073/step, 0.0662343 hours remaining, 3775.093750 MB of memory in use. ENERGY: 74500 1883.5235 10321.3175 6929.9125 86.4330 -81396.5769 481.2676 0.0000 0.0000 24326.1049 -37368.0179 309.1393 -61694.1228 -37212.8740 309.3759 185.9317 177.6710 348853.0499 27.0505 26.9772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 WRITING COORDINATES TO DCD FILE AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 75000 TO 310 KELVIN. PRESSURE: 75000 -340.091 508.726 -7.0845 508.726 -138.543 110.713 -7.0845 110.713 -985.252 GPRESSURE: 75000 -138.587 485.673 -125.505 490.317 -250.42 113.17 80.1069 -58.0466 -1033.8 PRESSAVG: 75000 -16.3153 53.0539 -28.78 53.0539 95.6081 -2.14494 -28.78 -2.14494 0.0720311 GPRESSAVG: 75000 -16.0286 52.5553 -28.454 53.3133 96.7511 -1.96632 -26.9964 -1.54751 0.552309 TIMING: 75000 CPU: 702.688, 0.00936899/step Wall: 702.688, 0.00936899/step, 0.0650624 hours remaining, 3775.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 75000 1947.6222 10334.6527 6867.6112 89.1270 -81185.6187 351.0629 0.0000 0.0000 24319.1823 -37276.3605 309.0513 -61595.5428 -37057.8533 308.2761 -487.9621 -474.2672 349665.1482 26.4549 27.0916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 723.137 LDB: ============== END OF LOAD BALANCING =============== 723.138 LDB: =============== DONE WITH MIGRATION ================ 723.139 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 723.517 LDB: Largest compute 920 load 0.041383 is 12.5% of average load 0.329806 LDB: Average compute 0.011273 is 3.4% of average load 0.329806 LDB: TIME 723.521 LOAD: AVG 0.329806 MAX 0.364267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.09 MB LDB: TIME 723.523 LOAD: AVG 0.329806 MAX 0.364267 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: TIME 723.527 LOAD: AVG 0.329806 MAX 0.347763 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: ============== END OF LOAD BALANCING =============== 723.529 LDB: =============== DONE WITH MIGRATION ================ 723.531 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 75500 WRITING COORDINATES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 75500 TO 310 KELVIN. PRESSURE: 75500 -394.829 -179.724 98.7514 -179.724 -249.338 -98.81 98.7514 -98.81 -141.778 GPRESSURE: 75500 -304.843 -139.576 104.262 -204.649 -178.504 -129.603 102.988 -121.618 -269.473 PRESSAVG: 75500 20.5822 24.9745 -33.2618 24.9745 -2.62766 6.46289 -33.2618 6.46289 -7.17685 GPRESSAVG: 75500 19.1838 25.991 -33.2615 24.7393 -4.55306 5.65708 -31.7039 6.39196 -7.10407 TIMING: 75500 CPU: 707.381, 0.0093862/step Wall: 707.381, 0.0093862/step, 0.0638783 hours remaining, 3775.093750 MB of memory in use. ENERGY: 75500 1896.1272 10501.0367 6924.6855 112.7228 -81178.4011 471.2858 0.0000 0.0000 24381.8231 -36890.7200 309.8474 -61272.5431 -36804.9740 311.4388 -261.9815 -250.9401 351361.1145 3.5926 2.5089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75500 WRITING COORDINATES TO DCD FILE AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 76000 TO 310 KELVIN. PRESSURE: 76000 138.966 42.2844 12.3507 42.2844 -157.025 -199.51 12.3507 -199.51 -202.224 GPRESSURE: 76000 118.591 -133.632 75.0124 163.984 -56.9089 -138.92 -37.9229 -108.849 -165.744 PRESSAVG: 76000 4.29275 68.7135 -16.4291 68.7135 -40.5682 -74.6364 -16.4291 -74.6364 6.6264 GPRESSAVG: 76000 3.30152 68.1199 -16.2563 67.5959 -41.5821 -76.1393 -15.5518 -73.5303 8.77028 TIMING: 76000 CPU: 712.015, 0.00926702/step Wall: 712.015, 0.00926701/step, 0.0617801 hours remaining, 3775.093750 MB of memory in use. ENERGY: 76000 1949.4998 10415.8819 6925.3084 87.5396 -81545.1411 702.9545 0.0000 0.0000 24462.6777 -37001.2791 310.8749 -61463.9569 -36803.4968 310.2785 -73.4275 -34.6874 351153.5161 -9.8830 -9.8368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE AT STEP 76500 WRITING COORDINATES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 76500 TO 310 KELVIN. PRESSURE: 76500 92.0988 38.7147 -88.3468 38.7147 467.651 293.274 -88.3468 293.274 -42.4811 GPRESSURE: 76500 152.448 197.233 -99.7457 16.0047 414.571 222.843 38.7522 227.91 109.237 PRESSAVG: 76500 18.2195 -14.6202 -33.9064 -14.6202 -39.6387 25.6424 -33.9064 25.6424 2.56287 GPRESSAVG: 76500 19.487 -12.5596 -33.863 -12.2292 -41.6946 25.1759 -34.1141 23.8079 2.06241 TIMING: 76500 CPU: 717.664, 0.0112987/step Wall: 717.664, 0.0112987/step, 0.0737555 hours remaining, 3775.093750 MB of memory in use. ENERGY: 76500 1885.7800 10460.6823 6903.5012 85.3588 -81370.9540 714.4828 0.0000 0.0000 24241.8006 -37079.3484 308.0680 -61321.1490 -36937.6934 310.2660 172.4229 225.4189 351159.9122 -6.2854 -6.7151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 739.03 LDB: ============== END OF LOAD BALANCING =============== 739.03 LDB: =============== DONE WITH MIGRATION ================ 739.031 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 739.404 LDB: Largest compute 920 load 0.039187 is 11.9% of average load 0.330345 LDB: Average compute 0.011265 is 3.4% of average load 0.330345 LDB: TIME 739.407 LOAD: AVG 0.330345 MAX 0.355866 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.09 MB LDB: TIME 739.409 LOAD: AVG 0.330345 MAX 0.355866 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: TIME 739.412 LOAD: AVG 0.330345 MAX 0.348316 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: ============== END OF LOAD BALANCING =============== 739.414 LDB: =============== DONE WITH MIGRATION ================ 739.416 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 77000 WRITING COORDINATES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 77000 TO 310 KELVIN. PRESSURE: 77000 -297.141 128.035 268.862 128.035 -214.974 -97.8892 268.862 -97.8892 391.313 GPRESSURE: 77000 -163.344 240.341 214.51 102.962 -182.92 -150.853 290.756 -127.12 363.132 PRESSAVG: 77000 -19.6704 -20.1724 21.1159 -20.1724 -42.3017 -15.3601 21.1159 -15.3601 12.329 GPRESSAVG: 77000 -21.2891 -21.5427 20.0259 -20.0723 -40.5747 -16.8334 22.0596 -15.6459 12.8114 TIMING: 77000 CPU: 722.34, 0.00935203/step Wall: 722.34, 0.00935203/step, 0.0597491 hours remaining, 3775.093750 MB of memory in use. ENERGY: 77000 1927.4868 10484.3288 6891.4369 98.6440 -81380.0294 562.4700 0.0000 0.0000 24483.0144 -36932.6485 311.1333 -61415.6629 -36810.3550 310.5449 -40.2671 5.6227 350362.8578 -16.5477 -16.3508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE AT STEP 77500 WRITING COORDINATES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 77500 TO 310 KELVIN. PRESSURE: 77500 -330.264 -135.308 184.403 -135.308 -125.526 -111.1 184.403 -111.1 -263.313 GPRESSURE: 77500 -287.525 56.3277 88.0341 -116.445 -86.1836 -1.81747 129 -250.389 -309.549 PRESSAVG: 77500 -47.8057 -25.0927 43.6994 -25.0927 -21.8295 -61.5847 43.6994 -61.5847 -7.88004 GPRESSAVG: 77500 -49.1976 -24.5618 42.1409 -23.3884 -20.8569 -59.6055 43.4361 -60.6319 -9.61065 TIMING: 77500 CPU: 726.98, 0.00927972/step Wall: 726.98, 0.00927972/step, 0.0579982 hours remaining, 3775.093750 MB of memory in use. ENERGY: 77500 1913.1100 10371.6427 6928.3037 90.6998 -81251.8199 541.6358 0.0000 0.0000 24240.2289 -37166.1990 308.0480 -61406.4279 -37059.1980 310.1937 -239.7010 -227.7527 351094.2065 -25.8384 -26.5550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 WRITING COORDINATES TO DCD FILE AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78000 TO 310 KELVIN. PRESSURE: 78000 58.4877 478.501 236.206 478.501 -84.7657 -33.5059 236.206 -33.5059 202.144 GPRESSURE: 78000 103.941 447.453 376.336 519.079 -70.7265 141.647 265.013 -53.6685 115.29 PRESSAVG: 78000 -46.3553 -53.5736 27.2813 -53.5736 -22.9814 22.6951 27.2813 22.6951 11.4116 GPRESSAVG: 78000 -47.6068 -52.4895 28.6611 -56.5763 -23.1272 23.276 27.5192 23.0366 12.5838 TIMING: 78000 CPU: 731.621, 0.00928294/step Wall: 731.621, 0.00928294/step, 0.0567291 hours remaining, 3775.093750 MB of memory in use. ENERGY: 78000 1905.9221 10382.9483 6942.8205 80.7322 -81357.1762 470.8004 0.0000 0.0000 24177.6293 -37396.3234 307.2525 -61573.9527 -37400.4200 310.5843 58.6220 49.5015 349606.8644 -19.3084 -19.3834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE AT STEP 78500 WRITING COORDINATES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 -152.829 -73.1203 18.6818 -73.1203 -131.425 -114.638 18.6818 -114.638 -357.994 GPRESSURE: 78500 -207.542 -19.7425 52.6695 -269.963 -44.1058 -42.8355 164.427 -109.332 -194.756 PRESSAVG: 78500 -90.933 -27.7971 38.251 -27.7971 -45.4654 57.3734 38.251 57.3734 -15.3124 GPRESSAVG: 78500 -90.4662 -27.0295 35.658 -29.5308 -45.5141 57.7898 41.0672 61.046 -14.7005 TIMING: 78500 CPU: 736.254, 0.00926644/step Wall: 736.254, 0.00926644/step, 0.0553412 hours remaining, 3775.093750 MB of memory in use. ENERGY: 78500 1964.8393 10271.8823 6892.7784 95.8633 -81223.8013 458.6703 0.0000 0.0000 24402.7306 -37137.0371 310.1131 -61539.7677 -36942.7196 309.0822 -214.0828 -148.8015 350937.5043 -50.5703 -50.2269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 753.901 LDB: ============== END OF LOAD BALANCING =============== 753.901 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 753.903 LDB: ============= START OF LOAD BALANCING ============== 754.273 LDB: Largest compute 920 load 0.042430 is 12.8% of average load 0.330331 LDB: Average compute 0.011252 is 3.4% of average load 0.330331 LDB: TIME 754.276 LOAD: AVG 0.330331 MAX 0.355619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.09 MB LDB: TIME 754.279 LOAD: AVG 0.330331 MAX 0.355619 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: TIME 754.281 LOAD: AVG 0.330331 MAX 0.348058 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: ============== END OF LOAD BALANCING =============== 754.283 LDB: =============== DONE WITH MIGRATION ================ 754.285 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 79000 WRITING COORDINATES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 79000 TO 310 KELVIN. PRESSURE: 79000 -81.0588 216.656 -107.085 216.656 -197.419 160.189 -107.085 160.189 -239.651 GPRESSURE: 79000 -29.3281 251.826 -124.776 197.225 -186.758 -23.7431 -32.827 203.254 -164.731 PRESSAVG: 79000 -108.901 -20.3427 -85.5777 -20.3427 -78.4201 -7.57814 -85.5777 -7.57814 -3.30974 GPRESSAVG: 79000 -109.897 -20.3588 -84.9342 -18.4555 -77.775 -6.99117 -86.1201 -10.2833 -3.49484 TIMING: 79000 CPU: 740.943, 0.0093767/step Wall: 740.943, 0.0093767/step, 0.0546974 hours remaining, 3775.093750 MB of memory in use. ENERGY: 79000 1960.1020 10523.8632 6886.2620 101.1274 -81528.7920 554.3335 0.0000 0.0000 24293.6822 -37209.4217 308.7273 -61503.1039 -37073.8384 309.7481 -172.7097 -126.9388 350497.7749 -63.5435 -63.7223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE AT STEP 79500 WRITING COORDINATES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 79500 TO 310 KELVIN. PRESSURE: 79500 -187.776 356.007 -13.538 356.007 -678.059 20.6243 -13.538 20.6243 309.751 GPRESSURE: 79500 -241.567 273.632 -96.138 158.984 -655.329 -8.46091 2.68693 46.6725 377.174 PRESSAVG: 79500 35.9866 0.743345 -40.8759 0.743345 24.5537 1.15419 -40.8759 1.15419 5.88652 GPRESSAVG: 79500 36.2199 -0.325754 -40.7753 1.489 23.5651 1.01486 -41.3095 1.43846 7.40181 TIMING: 79500 CPU: 745.591, 0.00929645/step Wall: 745.591, 0.00929645/step, 0.0529381 hours remaining, 3775.093750 MB of memory in use. ENERGY: 79500 1905.4985 10409.6072 6864.7568 88.3303 -81432.2489 574.0512 0.0000 0.0000 24426.8847 -37163.1201 310.4200 -61590.0049 -36972.2177 309.4594 -185.3612 -173.2403 349744.5931 22.1423 22.3956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 REASSIGNING VELOCITIES AT STEP 80000 TO 310 KELVIN. PRESSURE: 80000 303.534 -354.158 -68.5971 -354.158 -387.038 56.5207 -68.5971 56.5207 -734.719 GPRESSURE: 80000 397.826 -443.729 -149.754 -242.343 -408.869 -114.942 96.4855 -64.7975 -794.49 PRESSAVG: 80000 55.2646 11.1886 -38.7427 11.1886 35.8274 -28.7158 -38.7427 -28.7158 4.5827 GPRESSAVG: 80000 55.1682 11.3596 -37.3434 13.051 35.8808 -30.2736 -40.9821 -28.6259 2.96401 TIMING: 80000 CPU: 750.238, 0.00929396/step Wall: 750.238, 0.00929397/step, 0.0516331 hours remaining, 3775.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80000 1890.6474 10502.6556 6947.6763 84.5813 -81473.7090 561.7202 0.0000 0.0000 24666.8906 -36819.5376 313.4701 -61486.4282 -36519.6043 310.1238 -272.7412 -268.5111 349538.6407 31.8916 31.3377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 768.842 LDB: ============== END OF LOAD BALANCING =============== 768.842 LDB: =============== DONE WITH MIGRATION ================ 768.843 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 769.215 LDB: Largest compute 3105 load 0.042039 is 12.7% of average load 0.330629 LDB: Average compute 0.011294 is 3.4% of average load 0.330629 LDB: TIME 769.219 LOAD: AVG 0.330629 MAX 0.363872 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.09 MB LDB: TIME 769.22 LOAD: AVG 0.330629 MAX 0.363872 PROXIES: TOTAL 1097 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: TIME 769.223 LOAD: AVG 0.330629 MAX 0.348627 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: ============== END OF LOAD BALANCING =============== 769.226 LDB: =============== DONE WITH MIGRATION ================ 769.228 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 80500 WRITING COORDINATES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 80500 TO 310 KELVIN. PRESSURE: 80500 51.6118 62.1941 30.5799 62.1941 -285.978 159.496 30.5799 159.496 -308.224 GPRESSURE: 80500 82.5869 190.577 20.5738 240.561 -350.245 197.373 -29.7107 64.8451 -199.252 PRESSAVG: 80500 -3.35785 23.9888 -26.4281 23.9888 11.8345 23.1672 -26.4281 23.1672 -0.518408 GPRESSAVG: 80500 -2.9945 24.6205 -26.1 23.8558 11.8227 22.4855 -27.8366 23.6904 -0.768561 TIMING: 80500 CPU: 754.935, 0.00939315/step Wall: 754.935, 0.00939315/step, 0.0508795 hours remaining, 3775.093750 MB of memory in use. ENERGY: 80500 1893.9234 10409.2671 6894.9628 95.9148 -81440.6544 737.9412 0.0000 0.0000 24359.4224 -37049.2228 309.5627 -61408.6452 -36918.8593 309.8912 -180.8634 -155.6367 349487.6511 2.6528 2.6865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80500 WRITING COORDINATES TO DCD FILE AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 81000 TO 310 KELVIN. PRESSURE: 81000 668.457 114.833 -51.7496 114.833 720.823 -280.66 -51.7496 -280.66 18.3005 GPRESSURE: 81000 599.046 126.868 -62.5731 25.1419 751.883 -226.659 -66.7513 175.013 152.935 PRESSAVG: 81000 -40.3859 -46.3194 -30.1349 -46.3194 121.919 17.9129 -30.1349 17.9129 17.8957 GPRESSAVG: 81000 -41.0531 -45.399 -30.8931 -47.1479 120.631 17.7987 -28.1866 19.5444 16.832 TIMING: 81000 CPU: 759.608, 0.00934668/step Wall: 759.608, 0.00934668/step, 0.0493297 hours remaining, 3775.093750 MB of memory in use. ENERGY: 81000 1863.7965 10362.3873 6894.4045 90.3903 -81280.2809 572.1077 0.0000 0.0000 24266.1117 -37231.0829 308.3769 -61497.1946 -37119.7546 310.7660 469.1938 501.2878 349759.3371 33.1429 32.1365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE AT STEP 81500 WRITING COORDINATES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 81500 TO 310 KELVIN. PRESSURE: 81500 172.938 101.819 -42.9652 101.819 -199.814 265.862 -42.9652 265.862 -87.4598 GPRESSURE: 81500 141.237 226.34 5.08848 143.286 -71.9989 306.625 -33.3476 418.969 -124.736 PRESSAVG: 81500 2.52291 -45.7098 13.2216 -45.7098 -8.94417 -9.61944 13.2216 -9.61944 -4.71915 GPRESSAVG: 81500 5.36348 -43.5612 12.9697 -44.0979 -11.417 -8.38161 14.1626 -7.10178 -4.84967 TIMING: 81500 CPU: 764.276, 0.00933561/step Wall: 764.276, 0.00933561/step, 0.0479747 hours remaining, 3775.093750 MB of memory in use. ENERGY: 81500 1882.6580 10348.3969 6871.1913 95.1995 -81542.9765 749.2665 0.0000 0.0000 24385.7129 -37210.5513 309.8968 -61596.2643 -36948.4606 308.9134 -38.1120 -18.4994 350300.0772 -3.7135 -3.6344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 783.787 LDB: ============== END OF LOAD BALANCING =============== 783.787 LDB: =============== DONE WITH MIGRATION ================ 783.788 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 784.161 LDB: Largest compute 920 load 0.044552 is 13.4% of average load 0.331266 LDB: Average compute 0.011304 is 3.4% of average load 0.331266 LDB: TIME 784.164 LOAD: AVG 0.331266 MAX 0.360344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.09 MB LDB: TIME 784.167 LOAD: AVG 0.331266 MAX 0.360344 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: TIME 784.167 LOAD: AVG 0.331266 MAX 0.348623 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: ============== END OF LOAD BALANCING =============== 784.17 LDB: =============== DONE WITH MIGRATION ================ 784.172 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 82000 WRITING COORDINATES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 82000 TO 310 KELVIN. PRESSURE: 82000 246.27 -255.405 -443.208 -255.405 280.847 -53.0792 -443.208 -53.0792 82.3823 GPRESSURE: 82000 404.439 -420.977 -589.861 -110.7 246.661 -172.546 -160.09 -138.502 70.3787 PRESSAVG: 82000 18.7331 -13.888 -29.3561 -13.888 -30.5127 -20.6136 -29.3561 -20.6136 -11.6792 GPRESSAVG: 82000 18.6856 -11.5645 -31.9866 -12.3094 -32.0093 -21.4115 -28.9314 -20.9372 -12.641 TIMING: 82000 CPU: 768.959, 0.0093667/step Wall: 768.959, 0.0093667/step, 0.0468335 hours remaining, 3775.093750 MB of memory in use. ENERGY: 82000 1893.8241 10444.7234 6902.4504 91.1348 -81446.3442 599.0412 0.0000 0.0000 24311.4146 -37203.7557 308.9526 -61515.1703 -36978.3256 308.7330 203.1666 240.4930 348983.0977 -7.8196 -8.6549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE AT STEP 82500 WRITING COORDINATES TO RESTART FILE AT STEP 82500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 82500 TO 310 KELVIN. PRESSURE: 82500 -411.27 -99.7094 -212.625 -99.7094 -562.175 -23.5282 -212.625 -23.5282 176.381 GPRESSURE: 82500 -416.11 -34.438 -279.514 -83.6268 -554.974 24.7448 -244.18 43.6976 235.593 PRESSAVG: 82500 -52.7683 16.5453 -1.76414 16.5453 -35.138 40.8604 -1.76414 40.8604 8.51475 GPRESSAVG: 82500 -52.9196 16.6662 -1.25813 17.644 -34.2365 41.3331 -2.14626 42.5863 7.91326 TIMING: 82500 CPU: 773.681, 0.00944289/step Wall: 773.681, 0.00944289/step, 0.0459029 hours remaining, 3775.093750 MB of memory in use. ENERGY: 82500 1867.1476 10384.1780 6886.7492 98.4436 -80991.8409 355.1976 0.0000 0.0000 24203.1149 -37197.0100 307.5763 -61400.1249 -37105.8088 309.4549 -265.6881 -245.1637 350249.3355 -26.4638 -26.4143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82500 WRITING COORDINATES TO DCD FILE AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 83000 TO 310 KELVIN. PRESSURE: 83000 313.068 48.1556 -289.976 48.1556 541.54 -172.479 -289.976 -172.479 -110 GPRESSURE: 83000 313.924 -3.29461 -342.181 -53.8721 528.989 -35.8563 -69.6346 -218.453 -52.8004 PRESSAVG: 83000 -50.833 -15.2858 7.4148 -15.2858 -44.998 -4.58627 7.4148 -4.58627 -4.94974 GPRESSAVG: 83000 -48.9058 -14.435 9.5101 -15.9648 -45.2456 -5.31668 7.25043 -5.26216 -4.9934 TIMING: 83000 CPU: 778.339, 0.00931623/step Wall: 778.339, 0.00931623/step, 0.0439933 hours remaining, 3775.093750 MB of memory in use. ENERGY: 83000 1912.2589 10470.6621 6860.9376 99.1131 -81683.8699 763.7009 0.0000 0.0000 24145.2311 -37431.9662 306.8407 -61577.1973 -37349.8327 309.6279 248.2027 263.3709 350269.9764 -33.5936 -33.0483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 798.776 LDB: ============== END OF LOAD BALANCING =============== 798.776 LDB: =============== DONE WITH MIGRATION ================ 798.777 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 799.149 LDB: Largest compute 3049 load 0.040417 is 12.3% of average load 0.329761 LDB: Average compute 0.011257 is 3.4% of average load 0.329761 LDB: TIME 799.152 LOAD: AVG 0.329761 MAX 0.353914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.09 MB LDB: TIME 799.155 LOAD: AVG 0.329761 MAX 0.353914 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: TIME 799.156 LOAD: AVG 0.329761 MAX 0.347482 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: ============== END OF LOAD BALANCING =============== 799.159 LDB: =============== DONE WITH MIGRATION ================ 799.16 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 83500 WRITING COORDINATES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 83500 TO 310 KELVIN. PRESSURE: 83500 284.984 262.742 172.93 262.742 -107.941 465.629 172.93 465.629 483.783 GPRESSURE: 83500 288.995 126.584 12.2629 39.2189 -112.9 309.934 125.005 537.908 570.517 PRESSAVG: 83500 -46.9324 -8.2747 -19.3889 -8.2747 57.8761 -19.6405 -19.3889 -19.6405 -12.7971 GPRESSAVG: 83500 -46.6326 -8.91852 -18.9233 -9.59196 57.2189 -20.9882 -17.3874 -19.6354 -12.4228 TIMING: 83500 CPU: 783.005, 0.00933307/step Wall: 783.005, 0.00933307/step, 0.0427766 hours remaining, 3775.093750 MB of memory in use. ENERGY: 83500 1908.0562 10410.1018 6876.1398 102.8216 -81542.1325 840.3059 0.0000 0.0000 24437.3825 -36967.3248 310.5534 -61404.7074 -36790.9693 309.0488 220.2752 248.8706 350198.6029 -0.6178 -0.6121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83500 WRITING COORDINATES TO DCD FILE AT STEP 84000 WRITING COORDINATES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 84000 TO 310 KELVIN. PRESSURE: 84000 -70.8305 -147.901 431.252 -147.901 111.344 110.211 431.252 110.211 -161.51 GPRESSURE: 84000 -6.41539 -146.183 359.139 -330.324 93.4769 87.3038 353.26 106.815 -141.364 PRESSAVG: 84000 9.31672 -48.9259 -41.0078 -48.9259 12.3467 -54.9099 -41.0078 -54.9099 8.85475 GPRESSAVG: 84000 8.57235 -49.322 -40.3453 -47.9857 12.4019 -55.0285 -43.8848 -54.3952 8.55481 TIMING: 84000 CPU: 787.792, 0.00957419/step Wall: 787.792, 0.00957419/step, 0.042552 hours remaining, 3775.093750 MB of memory in use. ENERGY: 84000 1982.9660 10413.4555 6890.8052 84.3861 -81126.8507 608.6473 0.0000 0.0000 24523.6702 -36622.9204 311.6500 -61146.5907 -36440.8679 311.7144 -40.3323 -18.1007 349809.5231 10.1727 9.8430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE AT STEP 84500 WRITING COORDINATES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 84500 TO 310 KELVIN. PRESSURE: 84500 526.516 158.597 -310.5 158.597 81.5085 -82.8373 -310.5 -82.8373 -510.441 GPRESSURE: 84500 583.977 249.884 -388.893 243.903 30.1923 -67.4147 -318.746 -105.968 -444.329 PRESSAVG: 84500 129.29 -55.683 -24.028 -55.683 126.494 25.6679 -24.028 25.6679 -10.1794 GPRESSAVG: 84500 128.03 -56.1402 -23.2309 -55.8705 126.214 27.1866 -23.2596 24.1671 -9.29716 TIMING: 84500 CPU: 792.467, 0.00935035/step Wall: 792.467, 0.00935035/step, 0.0402585 hours remaining, 3775.093750 MB of memory in use. ENERGY: 84500 1934.9002 10487.1469 6857.4287 81.0328 -81542.9406 634.7222 0.0000 0.0000 24446.2383 -37101.4716 310.6660 -61547.7099 -36871.8690 311.4741 32.5279 56.6137 349026.5366 81.8683 81.6489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 813.853 LDB: ============== END OF LOAD BALANCING =============== 813.853 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 813.855 LDB: ============= START OF LOAD BALANCING ============== 814.227 LDB: Largest compute 3047 load 0.041765 is 12.6% of average load 0.331000 LDB: Average compute 0.011288 is 3.4% of average load 0.331000 LDB: TIME 814.23 LOAD: AVG 0.331 MAX 0.364039 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.09 MB LDB: TIME 814.232 LOAD: AVG 0.331 MAX 0.364039 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: TIME 814.236 LOAD: AVG 0.331 MAX 0.348775 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: ============== END OF LOAD BALANCING =============== 814.238 LDB: =============== DONE WITH MIGRATION ================ 814.24 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 85000 TO 310 KELVIN. PRESSURE: 85000 -365.428 206.455 -232.955 206.455 -502.373 343.341 -232.955 343.341 225.393 GPRESSURE: 85000 -212.733 164.01 -279.095 260.77 -502.038 341.721 -90.2271 269.36 161.358 PRESSAVG: 85000 65.2857 1.79391 -48.888 1.79391 91.8917 -2.8105 -48.888 -2.8105 8.37014 GPRESSAVG: 85000 66.138 -1.16406 -47.6758 5.26002 92.4979 -1.45679 -49.171 -2.01597 7.57737 TIMING: 85000 CPU: 797.165, 0.00939593/step Wall: 797.165, 0.00939593/step, 0.0391497 hours remaining, 3775.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 85000 1870.7483 10510.1390 6841.9511 98.9617 -81417.4137 541.0966 0.0000 0.0000 24494.9353 -37059.5817 311.2848 -61554.5170 -36840.7856 310.0425 -214.1360 -184.4710 349890.3187 55.1825 55.4044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE AT STEP 85500 WRITING COORDINATES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 85500 TO 310 KELVIN. PRESSURE: 85500 292.358 -318.116 186.741 -318.116 278.745 61.7843 186.741 61.7843 781.4 GPRESSURE: 85500 281.931 -184.882 -72.317 -282.686 317.229 -1.80169 194.966 23.2701 751.424 PRESSAVG: 85500 24.8737 -74.5607 -27.3817 -74.5607 -53.9837 -25.6042 -27.3817 -25.6042 -10.187 GPRESSAVG: 85500 22.866 -74.3488 -26.7321 -72.9552 -54.6458 -25.3518 -29.1761 -26.9827 -9.33882 TIMING: 85500 CPU: 801.832, 0.0093341/step Wall: 801.832, 0.0093341/step, 0.0375957 hours remaining, 3775.093750 MB of memory in use. ENERGY: 85500 1903.7125 10455.0702 6903.1429 84.9481 -81645.4452 649.0604 0.0000 0.0000 24284.0105 -37365.5008 308.6044 -61649.5113 -37245.9373 309.8405 450.8341 450.1948 348100.8573 -13.0990 -13.7062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85500 WRITING COORDINATES TO DCD FILE AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 86000 TO 310 KELVIN. PRESSURE: 86000 -20.48 112.32 121.821 112.32 -521.495 -7.43332 121.821 -7.43332 25.3345 GPRESSURE: 86000 36.1217 42.4957 16.1836 227.8 -431.774 -111.334 -53.6096 57.4922 -48.3996 PRESSAVG: 86000 45.7721 -51.5067 26.1284 -51.5067 -6.18695 17.6153 26.1284 17.6153 0.801592 GPRESSAVG: 86000 45.3115 -50.3212 23.8817 -49.5718 -5.2422 18.186 24.2606 16.5054 1.0334 TIMING: 86000 CPU: 806.505, 0.00934426/step Wall: 806.505, 0.00934426/step, 0.0363388 hours remaining, 3775.093750 MB of memory in use. ENERGY: 86000 1916.9016 10428.6035 6819.4655 92.7981 -81418.2521 471.1281 0.0000 0.0000 24430.8094 -37258.5458 310.4699 -61689.3553 -37082.1486 308.8575 -172.2135 -148.0174 350051.8573 13.4622 13.7009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE AT STEP 86500 WRITING COORDINATES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 86500 TO 310 KELVIN. PRESSURE: 86500 -395.917 327.413 -84.3366 327.413 65.8979 -57.2188 -84.3366 -57.2188 370.728 GPRESSURE: 86500 -304.467 134.979 -218.565 152.242 13.2604 -96.5855 24.9191 -32.9461 365.437 PRESSAVG: 86500 -66.0827 -31.578 35.1232 -31.578 28.2262 35.499 35.1232 35.499 7.16171 GPRESSAVG: 86500 -65.8581 -31.3152 33.651 -31.6911 26.9109 35.4773 37.1294 35.599 7.81165 TIMING: 86500 CPU: 811.16, 0.00930994/step Wall: 811.16, 0.00930994/step, 0.0349123 hours remaining, 3775.093750 MB of memory in use. ENERGY: 86500 1928.0181 10282.1635 6885.7928 90.0195 -81483.9489 622.2625 0.0000 0.0000 24431.7902 -37243.9024 310.4824 -61675.6926 -37105.0009 309.0708 13.5696 24.7434 350688.4122 -10.2316 -10.3785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 828.807 LDB: ============== END OF LOAD BALANCING =============== 828.808 LDB: =============== DONE WITH MIGRATION ================ 828.808 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 829.179 LDB: Largest compute 1316 load 0.041414 is 12.5% of average load 0.330483 LDB: Average compute 0.011268 is 3.4% of average load 0.330483 LDB: TIME 829.182 LOAD: AVG 0.330483 MAX 0.355622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.09 MB LDB: TIME 829.184 LOAD: AVG 0.330483 MAX 0.355622 PROXIES: TOTAL 1096 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: TIME 829.187 LOAD: AVG 0.330483 MAX 0.348205 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: ============== END OF LOAD BALANCING =============== 829.189 LDB: =============== DONE WITH MIGRATION ================ 829.191 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 87000 TO 310 KELVIN. PRESSURE: 87000 404.205 47.8624 -397.366 47.8624 251.798 24.5429 -397.366 24.5429 423.65 GPRESSURE: 87000 462.979 54.7178 -318.769 23.2518 382.726 137.576 -489.972 123.594 328.927 PRESSAVG: 87000 -40.7784 -23.7666 -21.8278 -23.7666 -77.1413 -12.5448 -21.8278 -12.5448 3.09313 GPRESSAVG: 87000 -40.8698 -24.0446 -21.3128 -23.8966 -77.8221 -13.143 -22.3435 -11.671 2.23271 TIMING: 87000 CPU: 815.809, 0.00929911/step Wall: 815.809, 0.00929912/step, 0.0335801 hours remaining, 3775.093750 MB of memory in use. ENERGY: 87000 1902.9840 10333.1686 6912.5256 79.6071 -81428.5811 670.1243 0.0000 0.0000 24252.1113 -37278.0603 308.1990 -61530.1716 -37065.4374 308.3985 359.8844 391.5440 350392.4196 -38.2755 -38.8197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE AT STEP 87500 WRITING COORDINATES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 87500 TO 310 KELVIN. PRESSURE: 87500 328.216 165.252 -112.659 165.252 65.4655 60.9403 -112.659 60.9403 401.776 GPRESSURE: 87500 307.79 153.258 -214.07 23.5007 141.739 26.5558 -10.0376 5.77128 432.812 PRESSAVG: 87500 -18.59 -18.0813 -21.871 -18.0813 -22.0128 -58.3187 -21.871 -58.3187 -3.80707 GPRESSAVG: 87500 -20.5978 -17.7772 -22.0931 -17.8455 -21.7992 -60.4258 -20.8809 -57.7141 -4.75636 TIMING: 87500 CPU: 820.452, 0.00928541/step Wall: 820.452, 0.00928541/step, 0.032241 hours remaining, 3775.093750 MB of memory in use. ENERGY: 87500 1903.8157 10405.0436 6876.6869 92.0087 -81542.4349 810.7968 0.0000 0.0000 24425.7199 -37028.3633 310.4052 -61454.0833 -36805.3157 309.0139 265.1524 294.1136 349514.7738 -14.8033 -15.7178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87500 WRITING COORDINATES TO DCD FILE AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88000 TO 310 KELVIN. PRESSURE: 88000 -421.576 -33.8832 195.01 -33.8832 -593.661 -590.8 195.01 -590.8 -483.437 GPRESSURE: 88000 -319.548 -91.7161 253.628 -87.0613 -587.545 -495.772 6.2267 -399.358 -481.162 PRESSAVG: 88000 70.7814 17.3138 -52.7583 17.3138 19.0476 -22.2451 -52.7583 -22.2451 7.62846 GPRESSAVG: 88000 71.3659 18.2746 -53.1181 17.1863 18.6168 -24.0341 -52.0448 -21.9491 6.38955 TIMING: 88000 CPU: 825.113, 0.00932235/step Wall: 825.113, 0.00932235/step, 0.0310745 hours remaining, 3775.093750 MB of memory in use. ENERGY: 88000 1903.6847 10480.5053 6862.4294 97.8078 -81084.2091 437.5421 0.0000 0.0000 24423.1804 -36879.0594 310.3730 -61302.2398 -36741.3644 311.0063 -499.5581 -462.7518 350723.9459 32.4858 32.1241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 843.686 LDB: ============== END OF LOAD BALANCING =============== 843.687 LDB: =============== DONE WITH MIGRATION ================ 843.687 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 844.06 LDB: Largest compute 920 load 0.043472 is 13.2% of average load 0.329829 LDB: Average compute 0.011282 is 3.4% of average load 0.329829 LDB: TIME 844.063 LOAD: AVG 0.329829 MAX 0.357162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.09 MB LDB: TIME 844.065 LOAD: AVG 0.329829 MAX 0.357162 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: TIME 844.069 LOAD: AVG 0.329829 MAX 0.34749 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: ============== END OF LOAD BALANCING =============== 844.072 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 844.075 WRITING COORDINATES TO DCD FILE AT STEP 88500 WRITING COORDINATES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88500 TO 310 KELVIN. PRESSURE: 88500 -576.665 259.892 -278.007 259.892 407.737 348.676 -278.007 348.676 196.31 GPRESSURE: 88500 -360.077 241.625 -238.182 264.098 330.908 392.627 -257.843 396.54 155.852 PRESSAVG: 88500 -87.0807 4.9362 -33.9357 4.9362 -4.69513 -31.9298 -33.9357 -31.9298 -10.6641 GPRESSAVG: 88500 -87.0418 4.29014 -33.1266 6.55787 -5.87041 -30.6051 -33.6992 -32.5906 -10.3467 TIMING: 88500 CPU: 829.783, 0.00934089/step Wall: 829.783, 0.0093409/step, 0.029839 hours remaining, 3775.093750 MB of memory in use. ENERGY: 88500 1958.3640 10666.9583 6878.9169 97.6539 -81672.7924 846.8508 0.0000 0.0000 24326.3872 -36897.6613 309.1429 -61224.0486 -36755.6005 310.4808 9.1276 42.2275 348746.4680 -34.1467 -34.4196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88500 WRITING COORDINATES TO DCD FILE AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 89000 TO 310 KELVIN. PRESSURE: 89000 26.7687 167.693 59.6403 167.693 118.371 191.004 59.6403 191.004 117.748 GPRESSURE: 89000 54.4535 -78.6791 64.7164 218.472 -28.9965 221.495 106.197 201.903 189.54 PRESSAVG: 89000 83.3568 6.52186 -29.9629 6.52186 76.9345 20.7176 -29.9629 20.7176 9.56766 GPRESSAVG: 89000 81.9023 7.46577 -29.841 7.9139 78.3636 21.172 -30.088 22.5274 8.01669 TIMING: 89000 CPU: 834.489, 0.00941084/step Wall: 834.489, 0.00941084/step, 0.0287554 hours remaining, 3775.093750 MB of memory in use. ENERGY: 89000 1941.9631 10469.1221 6898.0905 80.8952 -81461.1518 785.7329 0.0000 0.0000 24112.2931 -37173.0549 306.4222 -61285.3480 -37254.2317 312.0027 87.6293 71.6655 349566.7199 56.6197 56.0942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE AT STEP 89500 WRITING COORDINATES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 89500 TO 310 KELVIN. PRESSURE: 89500 43.3124 -243.618 -400.483 -243.618 -118.879 -93.1317 -400.483 -93.1317 198.259 GPRESSURE: 89500 -78.6081 -296.727 -252.732 -263.305 -39.3057 71.0196 -409.366 -122.829 265.877 PRESSAVG: 89500 55.0546 -6.77519 -17.0741 -6.77519 100.063 0.177297 -17.0741 0.177297 1.88344 GPRESSAVG: 89500 54.5873 -8.37699 -18.5404 -8.68824 98.8557 -0.926779 -16.8873 -0.789307 2.23226 TIMING: 89500 CPU: 839.228, 0.00947814/step Wall: 839.228, 0.00947814/step, 0.0276446 hours remaining, 3775.093750 MB of memory in use. ENERGY: 89500 1925.3835 10384.1270 6905.8611 112.1844 -81578.7221 576.5625 0.0000 0.0000 24327.3536 -37347.2501 309.1552 -61674.6037 -37090.8329 309.8296 40.8973 49.3209 348956.0243 52.3338 51.8918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 858.75 LDB: ============== END OF LOAD BALANCING =============== 858.75 LDB: =============== DONE WITH MIGRATION ================ 858.751 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 859.129 LDB: Largest compute 920 load 0.044282 is 13.4% of average load 0.330376 LDB: Average compute 0.011322 is 3.4% of average load 0.330376 LDB: TIME 859.132 LOAD: AVG 0.330376 MAX 0.359659 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.09 MB LDB: TIME 859.135 LOAD: AVG 0.330376 MAX 0.359659 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: TIME 859.139 LOAD: AVG 0.330376 MAX 0.347885 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: ============== END OF LOAD BALANCING =============== 859.141 LDB: =============== DONE WITH MIGRATION ================ 859.143 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 90000 TO 310 KELVIN. PRESSURE: 90000 -394.353 6.91606 -186.594 6.91606 55.2266 -7.54209 -186.594 -7.54209 524.003 GPRESSURE: 90000 -370.325 -235.663 -197.066 -103.543 42.0023 -16.1166 -62.0068 6.91232 523.021 PRESSAVG: 90000 35.6179 -35.7056 -38.227 -35.7056 -49.1746 13.9996 -38.227 13.9996 2.40977 GPRESSAVG: 90000 37.7108 -36.1767 -34.5817 -36.5589 -47.9859 14.946 -40.0981 15.6363 2.56245 TIMING: 90000 CPU: 843.918, 0.00937917/step Wall: 843.918, 0.00937917/step, 0.0260532 hours remaining, 3775.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90000 1914.5384 10502.9251 6872.2309 84.6792 -81536.0078 642.9824 0.0000 0.0000 24221.7330 -37296.9187 307.8129 -61518.6517 -37210.2888 309.4324 61.6258 64.8992 349682.4414 -3.7156 -2.5709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE AT STEP 90500 WRITING COORDINATES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 90500 TO 310 KELVIN. PRESSURE: 90500 233.066 -8.73564 -323.248 -8.73564 -400.426 91.2797 -323.248 91.2797 -151.407 GPRESSURE: 90500 232.29 -115.751 -309.407 -57.3306 -270.945 -121.323 -297.705 11.7606 -235.369 PRESSAVG: 90500 -7.39871 -57.3443 -55.9478 -57.3443 24.8411 11.6076 -55.9478 11.6076 -13.3812 GPRESSAVG: 90500 -8.25329 -56.2415 -56.377 -57.0865 24.4541 11.8297 -56.841 11.8007 -13.969 TIMING: 90500 CPU: 848.569, 0.00930325/step Wall: 848.569, 0.00930325/step, 0.0245502 hours remaining, 3775.093750 MB of memory in use. ENERGY: 90500 1931.1345 10376.3905 6883.7539 89.7666 -81674.4709 669.1802 0.0000 0.0000 24343.1955 -37381.0498 309.3565 -61724.2453 -37262.0029 309.2046 -106.2557 -91.3413 348313.0420 1.3537 0.7440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90500 WRITING COORDINATES TO DCD FILE AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 91000 TO 310 KELVIN. PRESSURE: 91000 133.384 -33.6368 -285.732 -33.6368 -123.685 197.977 -285.732 197.977 194.923 GPRESSURE: 91000 230.404 -82.8511 -359.581 -131.621 -212.2 191.145 -233.273 -25.8877 249.58 PRESSAVG: 91000 25.2597 19.4126 -30.2829 19.4126 34.7472 -32.8368 -30.2829 -32.8368 -1.29933 GPRESSAVG: 91000 25.7982 19.1622 -29.9727 18.7274 36.357 -30.0152 -28.9527 -34.3753 -2.515 TIMING: 91000 CPU: 853.281, 0.00942384/step Wall: 853.281, 0.00942384/step, 0.0235596 hours remaining, 3775.093750 MB of memory in use. ENERGY: 91000 1833.0995 10513.9888 6881.0955 97.7905 -81290.4674 512.4421 0.0000 0.0000 24445.4951 -37006.5558 310.6565 -61452.0509 -36811.1240 309.2085 68.2072 89.2612 350017.8278 19.5692 19.8801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 873.74 LDB: ============== END OF LOAD BALANCING =============== 873.741 LDB: =============== DONE WITH MIGRATION ================ 873.742 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 874.115 LDB: Largest compute 920 load 0.040834 is 12.3% of average load 0.330803 LDB: Average compute 0.011289 is 3.4% of average load 0.330803 LDB: TIME 874.119 LOAD: AVG 0.330803 MAX 0.362479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.09 MB LDB: TIME 874.121 LOAD: AVG 0.330803 MAX 0.362479 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: TIME 874.123 LOAD: AVG 0.330803 MAX 0.348405 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: ============== END OF LOAD BALANCING =============== 874.126 LDB: =============== DONE WITH MIGRATION ================ 874.128 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 91500 WRITING COORDINATES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 91500 TO 310 KELVIN. PRESSURE: 91500 -224.742 64.7669 -164.975 64.7669 -299.451 134.003 -164.975 134.003 -507.562 GPRESSURE: 91500 -289.158 6.38225 -75.869 135.262 -228.872 79.753 -149.441 43.408 -515.123 PRESSAVG: 91500 35.7104 7.71079 1.30952 7.71079 9.73165 -12.5036 1.30952 -12.5036 -9.66205 GPRESSAVG: 91500 35.3281 8.49226 0.975971 6.73072 9.25792 -10.0817 1.11574 -12.4758 -8.94072 TIMING: 91500 CPU: 857.965, 0.00936847/step Wall: 857.965, 0.00936847/step, 0.02212 hours remaining, 3775.093750 MB of memory in use. ENERGY: 91500 1823.0627 10432.1388 6897.3084 85.2227 -80904.7777 311.1492 0.0000 0.0000 24359.7320 -36996.1639 309.5666 -61355.8959 -36884.1191 310.6712 -343.9184 -344.3844 350245.4952 11.9267 11.8818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 WRITING COORDINATES TO DCD FILE AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 92000 TO 310 KELVIN. PRESSURE: 92000 -73.8087 416.589 -421.05 416.589 274.642 199.874 -421.05 199.874 506.685 GPRESSURE: 92000 -108.536 286.841 -469.272 474.513 395.65 233.504 -342.47 200.387 535.052 PRESSAVG: 92000 -41.3243 -27.7915 -15.583 -27.7915 -56.7282 19.4143 -15.583 19.4143 7.26053 GPRESSAVG: 92000 -42.5282 -28.2184 -15.9795 -29.1429 -57.7361 17.0268 -13.8409 20.3723 7.45678 TIMING: 92000 CPU: 862.608, 0.0092848/step Wall: 862.608, 0.0092848/step, 0.0206329 hours remaining, 3775.093750 MB of memory in use. ENERGY: 92000 1918.4538 10381.0814 6852.6207 77.5865 -81217.4137 641.8867 0.0000 0.0000 24367.5435 -36978.2411 309.6659 -61345.7846 -36853.7538 310.7482 235.8396 274.0552 349423.4375 -30.2640 -30.9358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE AT STEP 92500 WRITING COORDINATES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 92500 TO 310 KELVIN. PRESSURE: 92500 -310.375 -316.127 14.6914 -316.127 -205.52 -178.066 14.6914 -178.066 -782.136 GPRESSURE: 92500 -359.831 -260.303 -31.7785 -316.447 -279.181 -190.669 -122.495 -26.9923 -642.303 PRESSAVG: 92500 -60.3396 -44.5936 -46.998 -44.5936 -40.8386 -18.2861 -46.998 -18.2861 2.3187 GPRESSAVG: 92500 -61.4064 -43.3664 -46.4016 -45.0294 -40.2335 -17.0265 -47.0864 -17.9319 2.11801 TIMING: 92500 CPU: 867.252, 0.00928768/step Wall: 867.252, 0.00928768/step, 0.0193493 hours remaining, 3775.093750 MB of memory in use. ENERGY: 92500 1976.2491 10447.7394 6903.3015 89.7898 -81318.5601 489.5329 0.0000 0.0000 24245.2924 -37166.6551 308.1123 -61411.9475 -37135.8000 310.7944 -432.6770 -427.1051 351189.8924 -32.9532 -33.1739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 888.634 LDB: ============== END OF LOAD BALANCING =============== 888.634 LDB: =============== DONE WITH MIGRATION ================ 888.635 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 889.015 LDB: Largest compute 766 load 0.041955 is 12.7% of average load 0.330011 LDB: Average compute 0.011266 is 3.4% of average load 0.330011 LDB: TIME 889.017 LOAD: AVG 0.330011 MAX 0.378806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.09 MB LDB: TIME 889.02 LOAD: AVG 0.330011 MAX 0.378806 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: TIME 889.026 LOAD: AVG 0.330011 MAX 0.347941 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: ============== END OF LOAD BALANCING =============== 889.028 LDB: =============== DONE WITH MIGRATION ================ 889.031 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 93000 TO 310 KELVIN. PRESSURE: 93000 -92.1456 -320.202 229.427 -320.202 470.09 -136.597 229.427 -136.597 288.451 GPRESSURE: 93000 106.273 -295.456 332.689 -310.377 465.6 -44.6525 252.988 106.115 144.742 PRESSAVG: 93000 -9.25173 -0.753375 -16.6899 -0.753375 -10.6328 -5.64696 -16.6899 -5.64696 -8.56304 GPRESSAVG: 93000 -9.08601 -0.239433 -18.2077 -0.536477 -10.1491 -8.22717 -16.8393 -5.52857 -7.61893 TIMING: 93000 CPU: 871.96, 0.00941699/step Wall: 871.96, 0.00941699/step, 0.0183108 hours remaining, 3775.093750 MB of memory in use. ENERGY: 93000 1826.4658 10316.6756 6848.4426 79.1258 -81502.9051 647.4949 0.0000 0.0000 24247.5952 -37537.1051 308.1416 -61784.7004 -37565.4989 309.5191 222.1316 238.8718 349185.7972 -9.4825 -8.9513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE AT STEP 93500 WRITING COORDINATES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 93500 TO 310 KELVIN. PRESSURE: 93500 -102.608 -400.986 180.756 -400.986 263.329 214.398 180.756 214.398 -98.5514 GPRESSURE: 93500 -62.7079 -287.23 347.05 -378.066 189.248 180.923 229.542 236.247 63.4809 PRESSAVG: 93500 17.2871 40.1722 3.00536 40.1722 -12.9701 -77.6644 3.00536 -77.6644 -6.74494 GPRESSAVG: 93500 16.9334 39.7584 3.60898 39.6977 -13.9115 -76.0605 4.26185 -77.7626 -6.10054 TIMING: 93500 CPU: 876.58, 0.00923961/step Wall: 876.58, 0.00923961/step, 0.0166826 hours remaining, 3775.093750 MB of memory in use. ENERGY: 93500 1903.2138 10310.3835 6857.2034 97.8483 -80969.1839 447.0769 0.0000 0.0000 24677.9381 -36675.5199 313.6104 -61353.4579 -36276.7472 308.3891 20.7233 63.3403 349501.2102 -0.8093 -1.0262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93500 WRITING COORDINATES TO DCD FILE AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 94000 TO 310 KELVIN. PRESSURE: 94000 -387.567 -374.476 226.824 -374.476 -175.672 225.912 226.824 225.912 219.613 GPRESSURE: 94000 -341.295 6.23863 305.115 -351.348 -186.422 264.293 134.641 175.232 165.545 PRESSAVG: 94000 -1.38356 -43.32 -39.0716 -43.32 -34.438 5.77318 -39.0716 5.77318 6.43 GPRESSAVG: 94000 -1.37984 -42.6237 -38.1025 -45.0696 -35.4024 6.73996 -37.6614 4.46485 6.23589 TIMING: 94000 CPU: 881.22, 0.00928067/step Wall: 881.22, 0.00928067/step, 0.0154678 hours remaining, 3775.093750 MB of memory in use. ENERGY: 94000 1928.1860 10348.1175 6793.0352 86.2728 -81291.8460 466.2406 0.0000 0.0000 24166.6751 -37503.3188 307.1133 -61669.9939 -37457.7875 310.3682 -114.5420 -120.7239 349034.8198 -9.7972 -10.1821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE AT STEP 94500 WRITING COORDINATES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 94500 TO 310 KELVIN. PRESSURE: 94500 -162.827 -182.387 52.8249 -182.387 -79.1931 -125 52.8249 -125 392.336 GPRESSURE: 94500 -300.454 -381.835 176.832 -165.291 -1.28054 -135.466 -45.8564 -60.2357 518.27 PRESSAVG: 94500 33.6595 -56.4417 -35.0567 -56.4417 -26.6489 -44.9751 -35.0567 -44.9751 6.66979 GPRESSAVG: 94500 34.9564 -57.8043 -36.0724 -57.5332 -28.2883 -43.1349 -36.1923 -47.0149 6.28683 TIMING: 94500 CPU: 885.877, 0.00931443/step Wall: 885.877, 0.00931443/step, 0.0142304 hours remaining, 3775.093750 MB of memory in use. ENERGY: 94500 1935.0141 10456.7388 6850.1067 85.8220 -81219.9454 504.7786 0.0000 0.0000 24263.0761 -37124.4092 308.3383 -61387.4853 -36950.9339 308.9259 50.1054 72.1785 349383.6429 4.5601 4.3183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 903.526 LDB: ============== END OF LOAD BALANCING =============== 903.527 LDB: =============== DONE WITH MIGRATION ================ 903.528 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 903.899 LDB: Largest compute 766 load 0.040294 is 12.2% of average load 0.330349 LDB: Average compute 0.011285 is 3.4% of average load 0.330349 LDB: TIME 903.903 LOAD: AVG 0.330349 MAX 0.355458 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.09 MB LDB: TIME 903.904 LOAD: AVG 0.330349 MAX 0.355458 PROXIES: TOTAL 1094 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: TIME 903.907 LOAD: AVG 0.330349 MAX 0.348118 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: ============== END OF LOAD BALANCING =============== 903.91 LDB: =============== DONE WITH MIGRATION ================ 903.912 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 95000 TO 310 KELVIN. PRESSURE: 95000 -575.979 66.0999 158.634 66.0999 -235.869 -137.104 158.634 -137.104 537.974 GPRESSURE: 95000 -512.907 -7.33021 209.236 -129.703 -216.99 -48.2694 278.785 -82.3299 477.034 PRESSAVG: 95000 -98.8484 -18.4202 -41.6421 -18.4202 -171.118 -6.14525 -41.6421 -6.14525 -12.4036 GPRESSAVG: 95000 -97.168 -18.8137 -39.3201 -20.0442 -171.892 -7.47909 -42.2628 -5.75663 -12.8171 TIMING: 95000 CPU: 890.52, 0.00928431/step Wall: 890.52, 0.0092843/step, 0.0128949 hours remaining, 3775.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 95000 1890.8889 10378.9663 6890.0378 103.1863 -81402.1713 499.4581 0.0000 0.0000 24344.2851 -37295.3487 309.3703 -61639.6338 -37052.6027 309.0155 -91.2912 -84.2878 349996.4607 -94.1235 -93.9589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE AT STEP 95500 WRITING COORDINATES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 95500 TO 310 KELVIN. PRESSURE: 95500 -142.928 32.2598 163.53 32.2598 -256.847 -32.0342 163.53 -32.0342 -204.361 GPRESSURE: 95500 -61.6889 91.788 217.813 19.6965 -264.476 13.9504 99.2064 -54.4451 -201.795 PRESSAVG: 95500 28.2216 -58.2538 -54.1725 -58.2538 59.0008 28.571 -54.1725 28.571 -4.11253 GPRESSAVG: 95500 28.6831 -58.3877 -53.5267 -58.4208 59.6471 27.8366 -53.3934 29.7353 -3.65071 TIMING: 95500 CPU: 895.172, 0.00930464/step Wall: 895.172, 0.00930464/step, 0.0116308 hours remaining, 3775.093750 MB of memory in use. ENERGY: 95500 1928.4514 10375.8064 6892.3421 95.9237 -81759.5661 684.1016 0.0000 0.0000 24179.4381 -37603.5027 307.2754 -61782.9408 -37564.8920 308.4290 -201.3788 -175.9866 348408.8817 27.7033 28.2265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 WRITING COORDINATES TO DCD FILE AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 96000 TO 310 KELVIN. PRESSURE: 96000 4.62714 78.2304 292.982 78.2304 -257.641 144.558 292.982 144.558 207.316 GPRESSURE: 96000 -16.5049 -48.0067 389.661 136.761 -150.247 158.973 349.743 215.964 182.26 PRESSAVG: 96000 60.5632 -66.0699 33.0706 -66.0699 132.471 16.5977 33.0706 16.5977 8.91801 GPRESSAVG: 96000 61.1138 -65.5814 32.8498 -64.2754 132.142 16.7147 33.4452 17.6697 8.25873 TIMING: 96000 CPU: 899.827, 0.00930996/step Wall: 899.827, 0.00930996/step, 0.0103444 hours remaining, 3775.093750 MB of memory in use. ENERGY: 96000 1894.6074 10402.2185 6867.8300 91.9419 -81593.9396 572.8286 0.0000 0.0000 24231.1377 -37533.3755 307.9325 -61764.5133 -37363.4782 308.2051 -15.2324 5.1695 347070.2857 67.3174 67.1715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 918.41 LDB: ============== END OF LOAD BALANCING =============== 918.41 LDB: =============== DONE WITH MIGRATION ================ 918.411 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 918.784 LDB: Largest compute 3105 load 0.042070 is 12.7% of average load 0.331457 LDB: Average compute 0.011338 is 3.4% of average load 0.331457 LDB: TIME 918.787 LOAD: AVG 0.331457 MAX 0.360736 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.09 MB LDB: TIME 918.789 LOAD: AVG 0.331457 MAX 0.360736 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: TIME 918.792 LOAD: AVG 0.331457 MAX 0.349466 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: ============== END OF LOAD BALANCING =============== 918.794 LDB: =============== DONE WITH MIGRATION ================ 918.796 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 96500 WRITING COORDINATES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 96500 TO 310 KELVIN. PRESSURE: 96500 658.468 259.956 -98.0927 259.956 419.21 159.436 -98.0927 159.436 -287.861 GPRESSURE: 96500 598.995 132.176 -20.6003 330.575 277.635 168.508 -129.991 266.538 -176.276 PRESSAVG: 96500 128.547 -55.0919 23.0227 -55.0919 123.123 78.2485 23.0227 78.2485 -4.22354 GPRESSAVG: 96500 128.316 -55.3606 23.0021 -55.3042 122.505 79.9531 20.1129 78.1172 -4.36372 TIMING: 96500 CPU: 904.496, 0.00933877/step Wall: 904.496, 0.00933877/step, 0.00907936 hours remaining, 3775.093750 MB of memory in use. ENERGY: 96500 1876.3679 10512.5279 6932.3905 91.6982 -81682.0211 594.6296 0.0000 0.0000 24382.0107 -37292.3963 309.8498 -61674.4070 -37159.9398 309.4620 263.2723 233.4514 348378.1556 82.4822 82.1526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 WRITING COORDINATES TO DCD FILE AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 97000 TO 310 KELVIN. PRESSURE: 97000 -101.64 -174.644 76.0979 -174.644 -511.771 -133.897 76.0979 -133.897 -479.555 GPRESSURE: 97000 -231.418 -349.97 -80.2378 -85.409 -481.634 -107.037 46.1749 -221.375 -253.567 PRESSAVG: 97000 57.2824 25.3043 -23.5394 25.3043 84.765 33.9793 -23.5394 33.9793 -5.39599 GPRESSAVG: 97000 56.3251 26.3882 -24.5052 25.8329 84.1022 32.4257 -23.8701 33.9056 -5.73203 TIMING: 97000 CPU: 909.174, 0.00935627/step Wall: 909.174, 0.00935627/step, 0.00779689 hours remaining, 3775.093750 MB of memory in use. ENERGY: 97000 1915.0624 10589.5567 6878.6912 79.4114 -81292.8478 431.9552 0.0000 0.0000 24505.9199 -36892.2510 311.4244 -61398.1709 -36673.7290 309.5103 -364.3223 -322.2067 349758.5724 45.5505 44.8984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING COORDINATES TO DCD FILE AT STEP 97500 WRITING COORDINATES TO RESTART FILE AT STEP 97500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 97500 TO 310 KELVIN. PRESSURE: 97500 -512.832 -10.7974 -46.9107 -10.7974 -41.4732 -209.937 -46.9107 -209.937 -314.984 GPRESSURE: 97500 -388.795 45.405 -111.227 15.7193 -124.71 -319.226 -14.988 -253.526 -289.542 PRESSAVG: 97500 129.381 -46.5115 -3.83155 -46.5115 58.5283 -34.3815 -3.83155 -34.3815 4.68728 GPRESSAVG: 97500 129.946 -45.5033 -2.80656 -46.9786 59.6297 -33.4201 -3.8921 -32.8505 5.07613 TIMING: 97500 CPU: 913.84, 0.00933133/step Wall: 913.84, 0.00933133/step, 0.00648009 hours remaining, 3775.093750 MB of memory in use. ENERGY: 97500 1912.4053 10499.8643 6916.9651 73.4236 -81815.7668 875.6954 0.0000 0.0000 24393.1121 -37144.3011 309.9908 -61537.4132 -37047.6641 311.8071 -289.7631 -267.6823 349938.3659 64.1988 64.8841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 933.341 LDB: ============== END OF LOAD BALANCING =============== 933.341 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 933.343 LDB: ============= START OF LOAD BALANCING ============== 933.711 LDB: Largest compute 3050 load 0.040701 is 12.4% of average load 0.329325 LDB: Average compute 0.011253 is 3.4% of average load 0.329325 LDB: TIME 933.713 LOAD: AVG 0.329325 MAX 0.36267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.09 MB LDB: TIME 933.716 LOAD: AVG 0.329325 MAX 0.36267 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: TIME 933.719 LOAD: AVG 0.329325 MAX 0.347041 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: ============== END OF LOAD BALANCING =============== 933.722 LDB: =============== DONE WITH MIGRATION ================ 933.724 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 98000 WRITING COORDINATES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 98000 TO 310 KELVIN. PRESSURE: 98000 -303.238 25.0787 306.536 25.0787 266.804 302.054 306.536 302.054 460.6 GPRESSURE: 98000 -252.163 -82.0085 330.301 142.349 265.123 362.41 229.923 396.032 518.315 PRESSAVG: 98000 58.4022 -107.327 7.62507 -107.327 -43.3978 0.93423 7.62507 0.93423 -3.66131 GPRESSAVG: 98000 58.0699 -107.466 7.03757 -108.231 -44.8049 0.463104 6.53518 0.508671 -4.06476 TIMING: 98000 CPU: 918.485, 0.00929084/step Wall: 918.485, 0.00929084/step, 0.00516158 hours remaining, 3775.093750 MB of memory in use. ENERGY: 98000 1859.4161 10425.9994 6874.0829 95.0887 -81645.1126 657.3356 0.0000 0.0000 24473.7783 -37259.4116 311.0160 -61733.1899 -37000.6637 309.0292 141.3887 177.0914 350408.3207 3.7810 3.0668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE AT STEP 98500 WRITING COORDINATES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 98500 TO 310 KELVIN. PRESSURE: 98500 -85.7701 415.63 -275.113 415.63 -263.799 -82.1511 -275.113 -82.1511 37.3208 GPRESSURE: 98500 -95.6906 403.84 -395.549 173.49 -258.008 -41.5144 -407.675 -39.8193 200.012 PRESSAVG: 98500 26.5156 -68.397 10.6426 -68.397 30.1821 -55.206 10.6426 -55.206 -0.906767 GPRESSAVG: 98500 29.5796 -68.3627 11.0944 -70.1133 29.6616 -54.617 9.11926 -56.0792 -0.655376 TIMING: 98500 CPU: 923.173, 0.00937564/step Wall: 923.173, 0.00937564/step, 0.00390651 hours remaining, 3775.093750 MB of memory in use. ENERGY: 98500 1933.3235 10416.4124 6853.0349 85.0223 -81242.1253 682.6502 0.0000 0.0000 24567.8953 -36703.7869 312.2120 -61271.6821 -36379.8815 309.7771 -104.0828 -51.2288 349501.8584 18.5970 19.5286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 WRITING COORDINATES TO DCD FILE AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 99000 TO 310 KELVIN. PRESSURE: 99000 -138.325 -148.901 79.7789 -148.901 139.302 65.0829 79.7789 65.0829 228.945 GPRESSURE: 99000 -11.7541 -224.218 -67.503 -22.7683 139.807 113.823 136.918 227.207 190.377 PRESSAVG: 99000 -24.5449 -51.6219 37.4912 -51.6219 7.91194 -53.0221 37.4912 -53.0221 7.39136 GPRESSAVG: 99000 -23.8103 -51.2105 35.6304 -52.2671 8.26731 -53.4192 38.6899 -52.6058 6.38028 TIMING: 99000 CPU: 927.792, 0.0092374/step Wall: 927.792, 0.00923741/step, 0.00256595 hours remaining, 3775.093750 MB of memory in use. ENERGY: 99000 1882.4155 10336.8489 6811.9848 93.8316 -81129.4941 552.9219 0.0000 0.0000 24338.6017 -37112.8897 309.2981 -61451.4914 -36967.3080 311.3032 76.6405 106.1431 349920.1458 -3.0805 -3.0542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 948.192 LDB: ============== END OF LOAD BALANCING =============== 948.192 LDB: =============== DONE WITH MIGRATION ================ 948.193 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 948.56 LDB: Largest compute 920 load 0.040774 is 12.4% of average load 0.329143 LDB: Average compute 0.011249 is 3.4% of average load 0.329143 LDB: TIME 948.564 LOAD: AVG 0.329143 MAX 0.352531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.09 MB LDB: TIME 948.566 LOAD: AVG 0.329143 MAX 0.352531 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: TIME 948.567 LOAD: AVG 0.329143 MAX 0.346624 PROXIES: TOTAL 1093 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3775.09 MB LDB: ============== END OF LOAD BALANCING =============== 948.569 LDB: =============== DONE WITH MIGRATION ================ 948.571 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 99500 WRITING COORDINATES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 99500 TO 310 KELVIN. PRESSURE: 99500 -4.34471 -64.7134 100.87 -64.7134 328.241 -169.2 100.87 -169.2 507.687 GPRESSURE: 99500 -96.4251 -131.101 123.787 17.0814 509.055 -57.9498 136.492 -70.4018 492.023 PRESSAVG: 99500 18.734 -10.2753 -13.0018 -10.2753 -113.162 -21.9431 -13.0018 -21.9431 0.824477 GPRESSAVG: 99500 19.2352 -8.81264 -11.3174 -12.3395 -114.485 -22.1773 -13.7164 -22.0641 0.851496 TIMING: 99500 CPU: 932.413, 0.00924237/step Wall: 932.413, 0.00924237/step, 0.00128366 hours remaining, 3775.093750 MB of memory in use. ENERGY: 99500 1889.1654 10451.1339 6813.2069 92.9344 -81348.3745 644.9804 0.0000 0.0000 24549.8143 -36907.1393 311.9822 -61456.9536 -36638.3997 309.7515 277.1943 301.5510 350059.4829 -31.2011 -31.4662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 97.0819 -211.34 34.6102 -211.34 142.612 95.9243 34.6102 95.9243 -594.459 GPRESSURE: 100000 178.638 -210.617 42.9778 -190.296 216.548 114.726 -134.761 146.907 -662.722 PRESSAVG: 100000 40.1771 -22.6614 49.9803 -22.6614 23.5739 -19.22 49.9803 -19.22 3.76214 GPRESSAVG: 100000 38.3445 -23.0184 52.4095 -21.632 23.7427 -17.0202 49.8944 -19.8143 2.62525 TIMING: 100000 CPU: 937.036, 0.00924514/step Wall: 937.036, 0.00924514/step, 0 hours remaining, 3775.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100000 1943.6834 10418.4654 6838.5054 93.0473 -81278.7225 535.8338 0.0000 0.0000 24364.5407 -37084.6466 309.6278 -61449.1873 -36894.3478 310.6955 -118.2549 -89.1787 351459.7486 22.5044 21.5708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 100000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 100000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 100000 ==================================================== WallClock: 954.802368 CPUTime: 954.802368 Memory: 3775.093750 MB End of program Application 5831533 resources: utime ~121846s, stime ~435s, Rss ~47852, inblocks ~111478, outblocks ~1038252