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 nid01125 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0811911 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil3.conf Info: Working in the current directory /work/users/tve045/TM19_popc128_3 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE equil2.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 74.6109 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 equil3.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil3.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil3 Info: RESTART FILENAME equil3 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 -0.000129314 0.000229864 -0.000298158 Info: CELL FLUCTUATION IS ANISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-05 Info: MAX ITERATIONS : 400 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1395851529 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB equil2.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 5120 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.04225 Info: TIME FOR READING PDB FILE: 0.106661 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32301 ATOMS Info: 27060 BONDS Info: 37456 ANGLES Info: 44986 DIHEDRALS Info: 290 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25694 RIGID BONDS Info: 71209 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188787 amu Info: TOTAL CHARGE = 6.7763e-06 e Info: MASS DENSITY = 1.0099 g/cm^3 Info: ATOM DENSITY = 0.104055 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.30669 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.000877142 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.21486 s, 3322.03 MB of memory in use Info: Startup phase 2 took 0.00048995 s, 3322.03 MB of memory in use Info: Startup phase 3 took 0.000232935 s, 3322.03 MB of memory in use Info: PATCH GRID IS 7 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY -0.0180574 -0.0128389 -0.0371499 Info: LARGEST PATCH (83) HAS 421 ATOMS Info: Startup phase 4 took 0.0236092 s, 3326.99 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 0.006984 s, 3326.99 MB of memory in use Info: Startup phase 6 took 0.00585985 s, 3326.99 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0109022 s, 3326.99 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 0.00967479 s, 3326.99 MB of memory in use Info: Startup phase 9 took 0.000253201 s, 3326.99 MB of memory in use Info: Startup phase 10 took 8.89301e-05 s, 3326.99 MB of memory in use Info: Finished startup at 1.58052 s, 3326.99 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 274.521 156.743 -133.549 156.743 406.134 185.185 -133.549 185.185 376.06 GPRESSURE: 0 156.926 380.523 -37.1239 231.738 374.856 103.723 -131.49 241.616 554.351 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1856.0531 10421.3952 6914.2938 93.9383 -67844.0315 -515.3613 0.0000 0.0000 21933.2909 -27140.4215 309.9983 -49073.7125 -26964.3318 309.9983 352.2385 362.0446 310421.7315 352.2385 362.0446 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.69735 LDB: ============== END OF LOAD BALANCING =============== 1.69768 LDB: =============== DONE WITH MIGRATION ================ 1.69865 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.09621 LDB: Largest compute 168 load 0.088335 is 37.6% of average load 0.234766 LDB: Average compute 0.009723 is 4.1% of average load 0.234766 LDB: Partitioning computes with target load 0.023477 LDB: Partitioning compute 159 with load 0.049451 by 3 LDB: Partitioning compute 1818 with load 0.077890 by 4 LDB: Partitioning compute 1832 with load 0.029840 by 2 LDB: Partitioning compute 103 with load 0.051146 by 3 LDB: Partitioning compute 586 with load 0.076214 by 4 LDB: Partitioning compute 600 with load 0.032982 by 2 LDB: Partitioning compute 116 with load 0.046955 by 3 LDB: Partitioning compute 872 with load 0.076168 by 4 LDB: Partitioning compute 886 with load 0.027069 by 2 LDB: Partitioning compute 128 with load 0.047210 by 3 LDB: Partitioning compute 1136 with load 0.068967 by 3 LDB: Partitioning compute 1150 with load 0.028028 by 2 LDB: Partitioning compute 107 with load 0.052332 by 3 LDB: Partitioning compute 674 with load 0.080278 by 4 LDB: Partitioning compute 688 with load 0.025047 by 2 LDB: Partitioning compute 102 with load 0.054719 by 3 LDB: Partitioning compute 564 with load 0.084409 by 4 LDB: Partitioning compute 568 with load 0.025967 by 2 LDB: Partitioning compute 578 with load 0.030513 by 2 LDB: Partitioning compute 148 with load 0.052125 by 3 LDB: Partitioning compute 1576 with load 0.071714 by 4 LDB: Partitioning compute 1590 with load 0.025790 by 2 LDB: Partitioning compute 91 with load 0.059475 by 3 LDB: Partitioning compute 322 with load 0.086360 by 4 LDB: Partitioning compute 326 with load 0.026062 by 2 LDB: Partitioning compute 336 with load 0.034048 by 2 LDB: Partitioning compute 165 with load 0.056926 by 3 LDB: Partitioning compute 1950 with load 0.084192 by 4 LDB: Partitioning compute 1964 with load 0.027213 by 2 LDB: Partitioning compute 156 with load 0.042056 by 2 LDB: Partitioning compute 1752 with load 0.068419 by 3 LDB: Partitioning compute 89 with load 0.049860 by 3 LDB: Partitioning compute 278 with load 0.076257 by 4 LDB: Partitioning compute 292 with load 0.028509 by 2 LDB: Partitioning compute 93 with load 0.052464 by 3 LDB: Partitioning compute 366 with load 0.084688 by 4 LDB: Partitioning compute 380 with load 0.029365 by 2 LDB: Partitioning compute 152 with load 0.055541 by 3 LDB: Partitioning compute 1664 with load 0.078705 by 4 LDB: Partitioning compute 1668 with load 0.026197 by 2 LDB: Partitioning compute 1678 with load 0.029705 by 2 LDB: Partitioning compute 110 with load 0.044061 by 2 LDB: Partitioning compute 740 with load 0.066088 by 3 LDB: Partitioning compute 145 with load 0.046010 by 2 LDB: Partitioning compute 1510 with load 0.075271 by 4 LDB: Partitioning compute 1514 with load 0.024040 by 2 LDB: Partitioning compute 1524 with load 0.029304 by 2 LDB: Partitioning compute 112 with load 0.046901 by 2 LDB: Partitioning compute 784 with load 0.066275 by 3 LDB: Partitioning compute 131 with load 0.054095 by 3 LDB: Partitioning compute 1202 with load 0.076364 by 4 LDB: Partitioning compute 1216 with load 0.029218 by 2 LDB: Partitioning compute 96 with load 0.054221 by 3 LDB: Partitioning compute 432 with load 0.082060 by 4 LDB: Partitioning compute 436 with load 0.024014 by 2 LDB: Partitioning compute 446 with load 0.032414 by 2 LDB: Partitioning compute 134 with load 0.048878 by 3 LDB: Partitioning compute 1268 with load 0.073486 by 4 LDB: Partitioning compute 1282 with load 0.028580 by 2 LDB: Partitioning compute 136 with load 0.049334 by 3 LDB: Partitioning compute 1312 with load 0.072131 by 4 LDB: Partitioning compute 1326 with load 0.026468 by 2 LDB: Partitioning compute 149 with load 0.054947 by 3 LDB: Partitioning compute 1598 with load 0.075940 by 4 LDB: Partitioning compute 1602 with load 0.026885 by 2 LDB: Partitioning compute 1612 with load 0.028311 by 2 LDB: Partitioning compute 157 with load 0.054203 by 3 LDB: Partitioning compute 1774 with load 0.071175 by 4 LDB: Partitioning compute 1788 with load 0.025951 by 2 LDB: Partitioning compute 114 with load 0.047173 by 3 LDB: Partitioning compute 828 with load 0.065927 by 3 LDB: Partitioning compute 842 with load 0.027458 by 2 LDB: Partitioning compute 101 with load 0.053561 by 3 LDB: Partitioning compute 542 with load 0.083752 by 4 LDB: Partitioning compute 556 with load 0.031876 by 2 LDB: Partitioning compute 139 with load 0.049529 by 3 LDB: Partitioning compute 1378 with load 0.075207 by 4 LDB: Partitioning compute 1392 with load 0.025873 by 2 LDB: Partitioning compute 122 with load 0.053406 by 3 LDB: Partitioning compute 1004 with load 0.087750 by 4 LDB: Partitioning compute 1008 with load 0.023830 by 2 LDB: Partitioning compute 1018 with load 0.027184 by 2 LDB: Partitioning compute 135 with load 0.055807 by 3 LDB: Partitioning compute 1290 with load 0.077830 by 4 LDB: Partitioning compute 1304 with load 0.028005 by 2 LDB: Partitioning compute 143 with load 0.049636 by 3 LDB: Partitioning compute 1466 with load 0.075274 by 4 LDB: Partitioning compute 1480 with load 0.028755 by 2 LDB: Partitioning compute 141 with load 0.052066 by 3 LDB: Partitioning compute 1422 with load 0.085479 by 4 LDB: Partitioning compute 1426 with load 0.027156 by 2 LDB: Partitioning compute 1436 with load 0.037374 by 2 LDB: Partitioning compute 164 with load 0.046661 by 2 LDB: Partitioning compute 1928 with load 0.078558 by 4 LDB: Partitioning compute 105 with load 0.062736 by 3 LDB: Partitioning compute 630 with load 0.080693 by 4 LDB: Partitioning compute 634 with load 0.023564 by 2 LDB: Partitioning compute 644 with load 0.029413 by 2 LDB: Partitioning compute 88 with load 0.053742 by 3 LDB: Partitioning compute 256 with load 0.083424 by 4 LDB: Partitioning compute 260 with load 0.025337 by 2 LDB: Partitioning compute 270 with load 0.036501 by 2 LDB: Partitioning compute 138 with load 0.052339 by 3 LDB: Partitioning compute 1356 with load 0.080753 by 4 LDB: Partitioning compute 1370 with load 0.032692 by 2 LDB: Partitioning compute 109 with load 0.051465 by 3 LDB: Partitioning compute 718 with load 0.067988 by 3 LDB: Partitioning compute 722 with load 0.024181 by 2 LDB: Partitioning compute 732 with load 0.026607 by 2 LDB: Partitioning compute 87 with load 0.053269 by 3 LDB: Partitioning compute 234 with load 0.077321 by 4 LDB: Partitioning compute 248 with load 0.029053 by 2 LDB: Partitioning compute 130 with load 0.054514 by 3 LDB: Partitioning compute 1180 with load 0.076147 by 4 LDB: Partitioning compute 1184 with load 0.023928 by 2 LDB: Partitioning compute 1194 with load 0.026427 by 2 LDB: Partitioning compute 120 with load 0.056769 by 3 LDB: Partitioning compute 960 with load 0.085951 by 4 LDB: Partitioning compute 974 with load 0.028027 by 2 LDB: Partitioning compute 151 with load 0.044069 by 2 LDB: Partitioning compute 1642 with load 0.067255 by 3 LDB: Partitioning compute 117 with load 0.049024 by 3 LDB: Partitioning compute 894 with load 0.074065 by 4 LDB: Partitioning compute 95 with load 0.056788 by 3 LDB: Partitioning compute 410 with load 0.086163 by 4 LDB: Partitioning compute 424 with load 0.030397 by 2 LDB: Partitioning compute 162 with load 0.053598 by 3 LDB: Partitioning compute 1884 with load 0.069210 by 3 LDB: Partitioning compute 1898 with load 0.026173 by 2 LDB: Partitioning compute 137 with load 0.057367 by 3 LDB: Partitioning compute 1334 with load 0.074462 by 4 LDB: Partitioning compute 1348 with load 0.029381 by 2 LDB: Partitioning compute 86 with load 0.055496 by 3 LDB: Partitioning compute 212 with load 0.087827 by 4 LDB: Partitioning compute 226 with load 0.031147 by 2 LDB: Partitioning compute 158 with load 0.050729 by 3 LDB: Partitioning compute 1796 with load 0.078197 by 4 LDB: Partitioning compute 1810 with load 0.028536 by 2 LDB: Partitioning compute 98 with load 0.052509 by 3 LDB: Partitioning compute 476 with load 0.072999 by 4 LDB: Partitioning compute 490 with load 0.030542 by 2 LDB: Partitioning compute 123 with load 0.050822 by 3 LDB: Partitioning compute 1026 with load 0.071783 by 4 LDB: Partitioning compute 1040 with load 0.027583 by 2 LDB: Partitioning compute 108 with load 0.051200 by 3 LDB: Partitioning compute 696 with load 0.078394 by 4 LDB: Partitioning compute 700 with load 0.023575 by 2 LDB: Partitioning compute 710 with load 0.025764 by 2 LDB: Partitioning compute 144 with load 0.054939 by 3 LDB: Partitioning compute 1488 with load 0.076549 by 4 LDB: Partitioning compute 1492 with load 0.026430 by 2 LDB: Partitioning compute 1502 with load 0.033008 by 2 LDB: Partitioning compute 124 with load 0.055027 by 3 LDB: Partitioning compute 1048 with load 0.083441 by 4 LDB: Partitioning compute 1062 with load 0.027470 by 2 LDB: Partitioning compute 154 with load 0.059094 by 3 LDB: Partitioning compute 1708 with load 0.083818 by 4 LDB: Partitioning compute 1712 with load 0.023823 by 2 LDB: Partitioning compute 1722 with load 0.028675 by 2 LDB: Partitioning compute 150 with load 0.043440 by 2 LDB: Partitioning compute 1620 with load 0.064227 by 3 LDB: Partitioning compute 126 with load 0.051080 by 3 LDB: Partitioning compute 1092 with load 0.074920 by 4 LDB: Partitioning compute 1096 with load 0.024353 by 2 LDB: Partitioning compute 1106 with load 0.030878 by 2 LDB: Partitioning compute 166 with load 0.049644 by 3 LDB: Partitioning compute 1972 with load 0.076415 by 4 LDB: Partitioning compute 1986 with load 0.025554 by 2 LDB: Partitioning compute 90 with load 0.055231 by 3 LDB: Partitioning compute 300 with load 0.078099 by 4 LDB: Partitioning compute 304 with load 0.025154 by 2 LDB: Partitioning compute 314 with load 0.027765 by 2 LDB: Partitioning compute 111 with load 0.045771 by 2 LDB: Partitioning compute 762 with load 0.072210 by 4 LDB: Partitioning compute 776 with load 0.023587 by 2 LDB: Partitioning compute 147 with load 0.054316 by 3 LDB: Partitioning compute 1554 with load 0.083315 by 4 LDB: Partitioning compute 1558 with load 0.024806 by 2 LDB: Partitioning compute 1568 with load 0.027158 by 2 LDB: Partitioning compute 167 with load 0.057528 by 3 LDB: Partitioning compute 1994 with load 0.073966 by 4 LDB: Partitioning compute 1998 with load 0.025150 by 2 LDB: Partitioning compute 2008 with load 0.026322 by 2 LDB: Partitioning compute 92 with load 0.055558 by 3 LDB: Partitioning compute 344 with load 0.083748 by 4 LDB: Partitioning compute 358 with load 0.029993 by 2 LDB: Partitioning compute 100 with load 0.053070 by 3 LDB: Partitioning compute 520 with load 0.080828 by 4 LDB: Partitioning compute 524 with load 0.024132 by 2 LDB: Partitioning compute 534 with load 0.030796 by 2 LDB: Partitioning compute 113 with load 0.050061 by 3 LDB: Partitioning compute 806 with load 0.078191 by 4 LDB: Partitioning compute 810 with load 0.024217 by 2 LDB: Partitioning compute 820 with load 0.025597 by 2 LDB: Partitioning compute 94 with load 0.050915 by 3 LDB: Partitioning compute 388 with load 0.073831 by 4 LDB: Partitioning compute 402 with load 0.028069 by 2 LDB: Partitioning compute 115 with load 0.044730 by 2 LDB: Partitioning compute 850 with load 0.065956 by 3 LDB: Partitioning compute 864 with load 0.025874 by 2 LDB: Partitioning compute 163 with load 0.047431 by 3 LDB: Partitioning compute 1906 with load 0.063617 by 3 LDB: Partitioning compute 1920 with load 0.025465 by 2 LDB: Partitioning compute 121 with load 0.052923 by 3 LDB: Partitioning compute 982 with load 0.080543 by 4 LDB: Partitioning compute 986 with load 0.027048 by 2 LDB: Partitioning compute 996 with load 0.028528 by 2 LDB: Partitioning compute 84 with load 0.059073 by 3 LDB: Partitioning compute 168 with load 0.088335 by 4 LDB: Partitioning compute 172 with load 0.026478 by 2 LDB: Partitioning compute 182 with load 0.034893 by 2 LDB: Partitioning compute 142 with load 0.053596 by 3 LDB: Partitioning compute 1444 with load 0.073013 by 4 LDB: Partitioning compute 1458 with load 0.027049 by 2 LDB: Partitioning compute 118 with load 0.054455 by 3 LDB: Partitioning compute 916 with load 0.070147 by 3 LDB: Partitioning compute 930 with load 0.027200 by 2 LDB: Partitioning compute 85 with load 0.051102 by 3 LDB: Partitioning compute 190 with load 0.081461 by 4 LDB: Partitioning compute 194 with load 0.027344 by 2 LDB: Partitioning compute 204 with load 0.029070 by 2 LDB: Partitioning compute 97 with load 0.047379 by 3 LDB: Partitioning compute 454 with load 0.071630 by 4 LDB: Partitioning compute 468 with load 0.029395 by 2 LDB: Partitioning compute 129 with load 0.051314 by 3 LDB: Partitioning compute 1158 with load 0.086440 by 4 LDB: Partitioning compute 1172 with load 0.028153 by 2 LDB: Partitioning compute 99 with load 0.045051 by 2 LDB: Partitioning compute 498 with load 0.068216 by 3 LDB: Partitioning compute 512 with load 0.030598 by 2 LDB: Partitioning compute 155 with load 0.049724 by 3 LDB: Partitioning compute 1730 with load 0.066929 by 3 LDB: Partitioning compute 1734 with load 0.023753 by 2 LDB: Partitioning compute 1744 with load 0.027457 by 2 LDB: Partitioning compute 127 with load 0.052486 by 3 LDB: Partitioning compute 1114 with load 0.071336 by 4 LDB: Partitioning compute 1128 with load 0.028641 by 2 LDB: Partitioning compute 125 with load 0.048730 by 3 LDB: Partitioning compute 1070 with load 0.064174 by 3 LDB: Partitioning compute 1084 with load 0.026220 by 2 LDB: Partitioning compute 140 with load 0.052193 by 3 LDB: Partitioning compute 1400 with load 0.074703 by 4 LDB: Partitioning compute 1414 with load 0.026983 by 2 LDB: Partitioning compute 119 with load 0.043623 by 2 LDB: Partitioning compute 938 with load 0.068405 by 3 LDB: Partitioning compute 942 with load 0.024708 by 2 LDB: Partitioning compute 104 with load 0.056688 by 3 LDB: Partitioning compute 608 with load 0.086745 by 4 LDB: Partitioning compute 612 with load 0.026994 by 2 LDB: Partitioning compute 622 with load 0.031472 by 2 LDB: Partitioning compute 153 with load 0.053132 by 3 LDB: Partitioning compute 1686 with load 0.080590 by 4 LDB: Partitioning compute 1690 with load 0.025800 by 2 LDB: Partitioning compute 1700 with load 0.030216 by 2 LDB: Partitioning compute 146 with load 0.048820 by 3 LDB: Partitioning compute 1532 with load 0.072972 by 4 LDB: Partitioning compute 1546 with load 0.031092 by 2 LDB: Partitioning compute 106 with load 0.040269 by 2 LDB: Partitioning compute 652 with load 0.063173 by 3 LDB: Partitioning compute 666 with load 0.023693 by 2 LDB: Partitioning compute 161 with load 0.052393 by 3 LDB: Partitioning compute 1862 with load 0.083078 by 4 LDB: Partitioning compute 1876 with load 0.023505 by 2 LDB: Partitioning compute 132 with load 0.054938 by 3 LDB: Partitioning compute 1224 with load 0.081830 by 4 LDB: Partitioning compute 1228 with load 0.025326 by 2 LDB: Partitioning compute 1238 with load 0.033147 by 2 LDB: Partitioning compute 133 with load 0.056298 by 3 LDB: Partitioning compute 1246 with load 0.083187 by 4 LDB: Partitioning compute 1250 with load 0.026007 by 2 LDB: Partitioning compute 1260 with load 0.036974 by 2 LDB: Partitioning compute 160 with load 0.055224 by 3 LDB: Partitioning compute 1840 with load 0.084591 by 4 LDB: Partitioning compute 1844 with load 0.025178 by 2 LDB: Partitioning compute 1854 with load 0.027847 by 2 LDB: Increased migratable compute count from 2352 to 2850 LDB: Largest unpartitionable compute is 0.014767 LDB: ============== END OF LOAD BALANCING =============== 2.10101 LDB: =============== DONE WITH MIGRATION ================ 2.1069 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0124517 s/step 0.0720585 days/ns 3326.99 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.2072 LDB: ============== END OF LOAD BALANCING =============== 2.20734 LDB: =============== DONE WITH MIGRATION ================ 2.20919 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.60697 LDB: Largest compute 3005 load 0.025088 is 10.7% of average load 0.233945 LDB: Average compute 0.007965 is 3.4% of average load 0.233945 LDB: TIME 2.60999 LOAD: AVG 0.233945 MAX 0.395443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3326.99 MB LDB: TIME 2.61916 LOAD: AVG 0.233945 MAX 0.279281 PROXIES: TOTAL 1020 MAXPE 16 MAXPATCH 15 TorusLB MEM: 3326.99 MB LDB: ============== END OF LOAD BALANCING =============== 2.62759 LDB: =============== DONE WITH MIGRATION ================ 2.63227 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0123327 s/step 0.0713698 days/ns 3356.99 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.01002 LDB: Largest compute 1634 load 0.034462 is 11.6% of average load 0.297719 LDB: Average compute 0.010343 is 3.5% of average load 0.297719 LDB: TIME 3.01311 LOAD: AVG 0.297719 MAX 0.370685 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3392.99 MB LDB: TIME 3.01433 LOAD: AVG 0.297719 MAX 0.370685 PROXIES: TOTAL 1020 MAXPE 16 MAXPATCH 15 RefineTorusLB MEM: 3392.99 MB LDB: TIME 3.05947 LOAD: AVG 0.297719 MAX 0.314063 PROXIES: TOTAL 1167 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3392.99 MB LDB: ============== END OF LOAD BALANCING =============== 3.0647 LDB: =============== DONE WITH MIGRATION ================ 3.06759 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0094991 s/step 0.0549717 days/ns 3392.99 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.44232 LDB: Largest compute 1634 load 0.035206 is 11.6% of average load 0.302781 LDB: Average compute 0.010395 is 3.4% of average load 0.302781 LDB: TIME 3.44532 LOAD: AVG 0.302781 MAX 0.354151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3398.99 MB LDB: TIME 3.4467 LOAD: AVG 0.302781 MAX 0.354151 PROXIES: TOTAL 1167 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3398.99 MB LDB: TIME 3.46065 LOAD: AVG 0.302781 MAX 0.319401 PROXIES: TOTAL 1163 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3398.99 MB LDB: ============== END OF LOAD BALANCING =============== 3.46304 LDB: =============== DONE WITH MIGRATION ================ 3.46616 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00926366 s/step 0.0536091 days/ns 3398.99 MB memory Info: Benchmark time: 128 CPUs 0.00850998 s/step 0.0492475 days/ns 3398.99 MB memory Info: Benchmark time: 128 CPUs 0.00851252 s/step 0.0492623 days/ns 3404.99 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 0.057 seconds, 3585.824 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, 3585.824 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -53.4474 144.358 197.815 144.358 -23.4167 -231.924 197.815 -231.924 479.419 GPRESSURE: 500 -20.4501 34.2418 136.084 131.238 23.5181 -260.939 258.07 -129.668 313.452 PRESSAVG: 500 -0.738636 22.9464 -17.7545 22.9464 -0.271969 16.8453 -17.7545 16.8453 1.65069 GPRESSAVG: 500 -2.71733 24.4008 -17.8551 22.548 -0.310642 14.6893 -19.6346 16.3828 0.520864 TIMING: 500 CPU: 4.84445, 0.00959683/step Wall: 4.84445, 0.00959683/step, 0.265246 hours remaining, 3585.824219 MB of memory in use. ENERGY: 500 1841.3410 10409.9460 6887.6958 73.6519 -67689.0583 -615.6832 0.0000 0.0000 21736.3715 -27355.7353 307.2151 -49092.1068 -27357.5535 311.3558 134.1850 105.5068 311998.4744 0.2134 -0.8357 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, 3622.223 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, 3622.223 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -96.0497 -384.282 -312.478 -384.282 283.011 -81.6857 -312.478 -81.6857 -673.136 GPRESSURE: 1000 -11.7316 -426.833 -508.405 -298.684 219.626 -228.906 1.99879 31.1772 -587.419 PRESSAVG: 1000 3.16224 14.3048 -22.5273 14.3048 0.359378 13.744 -22.5273 13.744 18.1494 GPRESSAVG: 1000 3.4889 17.176 -20.8794 13.7092 -1.79085 12.9268 -23.6556 13.7159 18.1267 TIMING: 1000 CPU: 9.14324, 0.00859759/step Wall: 9.14324, 0.00859759/step, 0.236434 hours remaining, 3622.222656 MB of memory in use. ENERGY: 1000 1859.3463 10318.7369 6890.2227 100.8589 -67684.8697 -656.7632 0.0000 0.0000 21907.7744 -27264.6937 309.6376 -49172.4681 -27000.1337 308.9551 -162.0584 -126.5082 310823.1645 7.2237 6.6083 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 0.034 seconds, 3652.223 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, 3652.223 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 475.322 169.864 -291.479 169.864 -400.138 -474.595 -291.479 -474.595 -68.325 GPRESSURE: 1500 420.536 -63.8484 -374.077 36.9207 -384.42 -340.574 -297.245 -582.141 10.8532 PRESSAVG: 1500 3.33393 -8.82127 14.3936 -8.82127 1.74386 7.96913 14.3936 7.96913 3.73632 GPRESSAVG: 1500 1.59521 -8.10732 11.9783 -8.48602 -0.182768 5.83153 15.0769 9.32468 3.2334 TIMING: 1500 CPU: 13.4481, 0.00860972/step Wall: 13.4481, 0.00860972/step, 0.235571 hours remaining, 3652.222656 MB of memory in use. ENERGY: 1500 1936.6581 10397.0677 6895.5585 85.5966 -67802.5213 -642.6728 0.0000 0.0000 21753.9819 -27376.3313 307.4640 -49130.3132 -27364.9514 310.6590 2.2862 15.6565 310621.8876 2.9380 1.5486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 16.8821 LDB: ============== END OF LOAD BALANCING =============== 16.8823 LDB: =============== DONE WITH MIGRATION ================ 16.8833 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17.2209 LDB: Largest compute 2886 load 0.036703 is 12.3% of average load 0.297661 LDB: Average compute 0.010146 is 3.4% of average load 0.297661 LDB: TIME 17.2233 LOAD: AVG 0.297661 MAX 0.328836 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.22 MB LDB: TIME 17.2254 LOAD: AVG 0.297661 MAX 0.328836 PROXIES: TOTAL 1163 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3652.22 MB LDB: TIME 17.2309 LOAD: AVG 0.297661 MAX 0.313948 PROXIES: TOTAL 1156 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3652.22 MB LDB: ============== END OF LOAD BALANCING =============== 17.2331 LDB: =============== DONE WITH MIGRATION ================ 17.2356 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 0.004 seconds, 3658.223 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, 3658.223 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 -461.923 -77.0666 -169.923 -77.0666 -572.504 211.934 -169.923 211.934 75.9943 GPRESSURE: 2000 -461.912 58.0478 -203.106 -29.8214 -339.697 226.341 -52.0483 208.541 -136.695 PRESSAVG: 2000 14.6989 -26.7437 -49.0783 -26.7437 -5.63761 24.1691 -49.0783 24.1691 8.74749 GPRESSAVG: 2000 15.2776 -27.4909 -48.9598 -26.4499 -4.39081 26.1478 -49.2692 25.0729 6.77821 TIMING: 2000 CPU: 17.7161, 0.00853605/step Wall: 17.7161, 0.00853605/step, 0.23237 hours remaining, 3658.222656 MB of memory in use. ENERGY: 2000 1871.8443 10340.7431 6944.0185 74.0226 -67813.8279 -626.8890 0.0000 0.0000 21700.6046 -27509.4837 306.7096 -49210.0883 -27519.3573 311.1565 -319.4775 -312.7681 311082.9366 5.9363 5.8883 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 0.004 seconds, 3682.223 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.007 seconds, 3682.223 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -812.463 520.554 -32.3682 520.554 -677.171 -35.0631 -32.3682 -35.0631 -692.476 GPRESSURE: 2500 -710.235 402.986 -26.9232 416.969 -736.408 -14.2281 28.6112 -41.6757 -819.434 PRESSAVG: 2500 10.0684 -61.4281 -77.9683 -61.4281 -4.89905 48.2408 -77.9683 48.2408 7.83684 GPRESSAVG: 2500 7.62935 -61.2478 -78.7278 -62.3095 -5.06497 48.066 -77.1498 46.5124 8.59039 TIMING: 2500 CPU: 21.9951, 0.00855794/step Wall: 21.9951, 0.00855794/step, 0.231778 hours remaining, 3682.222656 MB of memory in use. ENERGY: 2500 1941.5871 10206.1686 6908.3733 82.7389 -67579.3793 -815.2186 0.0000 0.0000 21793.6408 -27462.0892 308.0245 -49255.7300 -27337.1331 309.3001 -727.3699 -755.3591 310578.4545 4.3354 3.7183 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 0.019 seconds, 3694.223 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 1307.77 -85.3502 -52.2407 -85.3502 224.828 -31.3777 -52.2407 -31.3777 989.28 GPRESSURE: 3000 1204.5 -200.57 -326.645 -7.44784 372.441 -85.2737 116.985 -43.5558 928.205 PRESSAVG: 3000 1.74543 -36.4896 -64.276 -36.4896 8.99494 50.1057 -64.276 50.1057 -2.49659 GPRESSAVG: 3000 1.62347 -35.6256 -65.1828 -37.0343 8.83673 52.1071 -61.4174 50.1054 -4.95166 TIMING: 3000 CPU: 26.3012, 0.0086122/step Wall: 26.3012, 0.0086122/step, 0.232051 hours remaining, 3694.222656 MB of memory in use. ENERGY: 3000 1795.3525 10220.2263 6878.8897 82.2616 -67680.3798 -516.5134 0.0000 0.0000 21916.6304 -27303.5327 309.7628 -49220.1632 -27160.7334 310.2197 840.6271 835.0473 308704.2930 2.7479 1.8362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 30.6204 LDB: ============== END OF LOAD BALANCING =============== 30.6205 LDB: =============== DONE WITH MIGRATION ================ 30.6216 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30.9659 LDB: Largest compute 3121 load 0.037176 is 12.5% of average load 0.297578 LDB: Average compute 0.010188 is 3.4% of average load 0.297578 LDB: TIME 30.9692 LOAD: AVG 0.297578 MAX 0.33631 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3694.22 MB LDB: TIME 30.9709 LOAD: AVG 0.297578 MAX 0.33631 PROXIES: TOTAL 1156 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3694.22 MB LDB: TIME 30.9807 LOAD: AVG 0.297578 MAX 0.313813 PROXIES: TOTAL 1141 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3694.22 MB LDB: ============== END OF LOAD BALANCING =============== 30.9828 LDB: =============== DONE WITH MIGRATION ================ 30.9856 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 0.025 seconds, 3700.223 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 -105.033 -208.243 12.1565 -208.243 -300.462 32.6801 12.1565 32.6801 114.368 GPRESSURE: 3500 -52.8997 -487.867 -10.0087 -81.8008 -167.326 8.66618 125.704 155.021 64.6078 PRESSAVG: 3500 4.227 -49.3462 -52.2203 -49.3462 -5.67494 43.6671 -52.2203 43.6671 2.05915 GPRESSAVG: 3500 4.03882 -50.9859 -52.4923 -47.8252 -4.49025 46.3923 -51.9995 43.9098 2.62605 TIMING: 3500 CPU: 30.6451, 0.0086879/step Wall: 30.6451, 0.0086879/step, 0.232884 hours remaining, 3700.222656 MB of memory in use. ENERGY: 3500 1839.2807 10343.0326 6922.3353 84.9941 -67671.6887 -679.7846 0.0000 0.0000 21737.7430 -27424.0877 307.2345 -49161.8307 -27343.7297 309.5426 -97.0426 -51.8726 309572.2203 0.2037 0.7249 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 0.004 seconds, 3700.223 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 88.1229 191.036 403.838 191.036 -93.5122 -123.916 403.838 -123.916 -59.9824 GPRESSURE: 4000 205.252 204.352 222.835 173.331 -174.339 -69.9978 376.774 -48.5565 -74.3461 PRESSAVG: 4000 -4.05089 -6.40186 -11.2954 -6.40186 15.8132 61.7761 -11.2954 61.7761 1.89923 GPRESSAVG: 4000 -3.04599 -6.80753 -13.1319 -7.65861 17.3752 60.6683 -11.0462 61.1016 1.87392 TIMING: 4000 CPU: 34.8972, 0.00850403/step Wall: 34.8972, 0.00850403/step, 0.226774 hours remaining, 3700.222656 MB of memory in use. ENERGY: 4000 1824.2565 10488.7015 6893.5549 83.8007 -67573.1765 -854.1166 0.0000 0.0000 21827.1016 -27309.8779 308.4974 -49136.9795 -27090.0341 309.5875 -21.7906 -14.4779 309692.2614 4.5539 5.4011 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 0.029 seconds, 3706.223 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 285.929 -293.832 134.671 -293.832 508.319 -443.712 134.671 -443.712 642.184 GPRESSURE: 4500 116.852 -364.257 105.002 -252.035 694.597 -348.743 182.135 -733.348 689.141 PRESSAVG: 4500 -5.98748 43.6473 -17.8185 43.6473 -8.42897 10.5498 -17.8185 10.5498 -5.70678 GPRESSAVG: 4500 -8.74931 43.1949 -16.5347 42.6567 -7.7444 11.6103 -19.2072 11.3212 -4.95123 TIMING: 4500 CPU: 39.1843, 0.0085743/step Wall: 39.1843, 0.0085743/step, 0.227457 hours remaining, 3706.222656 MB of memory in use. ENERGY: 4500 1849.3518 10393.6610 6923.6819 78.2629 -67826.6519 -551.6284 0.0000 0.0000 21962.2109 -27171.1118 310.4070 -49133.3227 -26966.4552 310.0425 478.8108 500.1967 309547.0340 -6.7077 -7.1483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 44.3174 LDB: ============== END OF LOAD BALANCING =============== 44.3175 LDB: =============== DONE WITH MIGRATION ================ 44.3185 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44.6608 LDB: Largest compute 2920 load 0.036572 is 12.3% of average load 0.298287 LDB: Average compute 0.010209 is 3.4% of average load 0.298287 LDB: TIME 44.6631 LOAD: AVG 0.298287 MAX 0.333276 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.22 MB LDB: TIME 44.6654 LOAD: AVG 0.298287 MAX 0.333276 PROXIES: TOTAL 1141 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3706.22 MB LDB: TIME 44.6719 LOAD: AVG 0.298287 MAX 0.314652 PROXIES: TOTAL 1139 MAXPE 15 MAXPATCH 19 RefineTorusLB MEM: 3706.22 MB LDB: ============== END OF LOAD BALANCING =============== 44.6745 LDB: =============== DONE WITH MIGRATION ================ 44.6773 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 0.004 seconds, 3706.223 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 -29.7767 277.987 179.793 277.987 27.2742 -168.566 179.793 -168.566 126.927 GPRESSURE: 5000 59.5863 362.21 347.599 172.3 -30.5751 -27.4369 176.245 -290.375 151.489 PRESSAVG: 5000 -12.0146 27.4014 -25.3554 27.4014 10.2978 -23.5612 -25.3554 -23.5612 -10.5861 GPRESSAVG: 5000 -12.9181 28.0951 -22.5682 27.0935 11.7995 -24.994 -24.6853 -23.7972 -9.37165 TIMING: 5000 CPU: 43.4733, 0.00857791/step Wall: 43.4733, 0.00857791/step, 0.226361 hours remaining, 3706.222656 MB of memory 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 1893.6107 10377.2966 6899.8806 87.7914 -67635.2413 -844.6311 0.0000 0.0000 22093.8899 -27127.4031 312.2681 -49221.2930 -26855.5523 310.5684 41.4749 60.1669 309827.4634 -4.1010 -3.4967 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 417.698 413.692 -238.236 413.692 675.55 243.164 -238.236 243.164 -119.602 GPRESSURE: 5500 459.749 581.677 -66.6798 164.81 800.005 264.507 -175.195 340.433 -204.058 PRESSAVG: 5500 -4.32037 4.30139 17.1014 4.30139 -6.70801 70.2805 17.1014 70.2805 2.87322 GPRESSAVG: 5500 -5.89632 3.00335 15.5601 3.14854 -6.4879 70.8434 18.0111 68.454 2.1675 TIMING: 5500 CPU: 47.7679, 0.00858929/step Wall: 47.7679, 0.00858929/step, 0.225469 hours remaining, 3706.222656 MB of memory in use. ENERGY: 5500 1928.3203 10396.7549 6919.5383 84.6229 -67839.1947 -456.3518 0.0000 0.0000 21933.5359 -27032.7742 310.0018 -48966.3101 -26880.1408 310.9202 324.5485 351.8989 309910.8307 -2.7184 -3.4056 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 189.287 -102.056 174.883 -102.056 -574.035 215.491 174.883 215.491 82.8619 GPRESSURE: 6000 274.423 -49.6614 143.26 -268.077 -536.813 230.225 -3.77562 98.9935 48.9216 PRESSAVG: 6000 17.7805 -36.272 -35.041 -36.272 -12.2629 35.7648 -35.041 35.7648 3.3746 GPRESSAVG: 6000 18.8383 -37.26 -35.143 -35.9111 -12.268 31.1184 -36.25 36.4045 3.72032 TIMING: 6000 CPU: 52.0189, 0.00850201/step Wall: 52.0189, 0.00850201/step, 0.221997 hours remaining, 3706.222656 MB of memory in use. ENERGY: 6000 1897.9431 10335.0793 6928.7908 89.2358 -67389.8372 -773.8905 0.0000 0.0000 21937.5104 -26975.1684 310.0579 -48912.6787 -26848.6684 311.2556 -100.6289 -71.1562 310688.3942 2.9641 3.4302 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 -1648.77 224.595 127.599 224.595 -1128.39 -204.969 127.599 -204.969 -367.07 GPRESSURE: 6500 -1617.66 237.979 57.8245 74.5124 -905.27 64.5476 93.8172 -52.6989 -532.374 PRESSAVG: 6500 -2.57518 -2.34594 25.5782 -2.34594 -1.69467 51.8489 25.5782 51.8489 -10.1802 GPRESSAVG: 6500 -3.09121 -3.79117 25.2874 -0.315255 -0.972853 50.2625 25.0533 49.673 -9.38199 TIMING: 6500 CPU: 56.2984, 0.008559/step Wall: 56.2984, 0.008559/step, 0.222296 hours remaining, 3706.222656 MB of memory in use. ENERGY: 6500 1899.3805 10301.0823 6886.7080 85.6170 -67172.0336 -945.2408 0.0000 0.0000 22068.3470 -26876.1396 311.9071 -48944.4865 -26682.4491 311.7421 -1048.0794 -1018.4355 311712.9400 -4.8167 -4.4820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 58.0306 LDB: ============== END OF LOAD BALANCING =============== 58.0308 LDB: =============== DONE WITH MIGRATION ================ 58.0317 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58.372 LDB: Largest compute 754 load 0.039320 is 13.2% of average load 0.297279 LDB: Average compute 0.010190 is 3.4% of average load 0.297279 LDB: TIME 58.375 LOAD: AVG 0.297279 MAX 0.326572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.22 MB LDB: TIME 58.3774 LOAD: AVG 0.297279 MAX 0.326572 PROXIES: TOTAL 1139 MAXPE 15 MAXPATCH 19 RefineTorusLB MEM: 3706.22 MB LDB: TIME 58.3833 LOAD: AVG 0.297279 MAX 0.313543 PROXIES: TOTAL 1141 MAXPE 15 MAXPATCH 19 RefineTorusLB MEM: 3706.22 MB LDB: ============== END OF LOAD BALANCING =============== 58.3861 LDB: =============== DONE WITH MIGRATION ================ 58.3879 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 -264.471 -78.8372 171.794 -78.8372 362.306 24.3033 171.794 24.3033 191.19 GPRESSURE: 7000 -228.776 -131.01 246.709 -104.592 490.84 145.681 179.221 -37.4179 151.4 PRESSAVG: 7000 1.1843 14.9439 -1.8211 14.9439 -3.89899 94.5149 -1.8211 94.5149 7.79603 GPRESSAVG: 7000 -0.290434 14.9321 -2.31774 15.7101 -3.34426 93.0527 2.63879 94.0984 8.28765 TIMING: 7000 CPU: 60.6001, 0.00860346/step Wall: 60.6001, 0.00860346/step, 0.222256 hours remaining, 3706.222656 MB of memory in use. ENERGY: 7000 1897.9688 10406.1722 6883.0110 99.9686 -67637.1791 -584.8897 0.0000 0.0000 21921.6729 -27013.2753 309.8341 -48934.9482 -26903.3899 311.7801 96.3417 137.8210 309760.2532 1.6938 1.5510 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 445.03 -340.339 57.1977 -340.339 370.634 -142.198 57.1977 -142.198 -579.821 GPRESSURE: 7500 656.062 -108.777 93.7811 -564.529 229.876 -234.327 218.925 -379.795 -507.081 PRESSAVG: 7500 7.22636 -52.3286 -2.09312 -52.3286 2.53524 -16.3672 -2.09312 -16.3672 -6.93405 GPRESSAVG: 7500 7.33192 -52.4116 0.927321 -54.1448 0.99307 -17.2866 -3.13359 -16.375 -4.84177 TIMING: 7500 CPU: 64.8869, 0.00857351/step Wall: 64.8869, 0.00857351/step, 0.220292 hours remaining, 3712.222656 MB of memory in use. ENERGY: 7500 1838.9236 10385.5824 6907.7786 87.5492 -67579.4856 -610.8107 0.0000 0.0000 21950.6441 -27019.8184 310.2436 -48970.4625 -26809.7175 310.9367 78.6142 126.2858 310776.5155 0.9425 1.1611 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 -557.328 14.7893 155.949 14.7893 -125.139 -44.6579 155.949 -44.6579 330.209 GPRESSURE: 8000 -559.744 -23.728 170.585 -135.506 -15.2484 88.9664 38.591 30.1873 278.811 PRESSAVG: 8000 6.38112 -16.4338 -4.93299 -16.4338 4.46089 -9.74175 -4.93299 -9.74175 18.9379 GPRESSAVG: 8000 7.14559 -15.6294 -3.95959 -14.0732 5.56581 -10.6084 -6.87001 -8.39096 19.2405 TIMING: 8000 CPU: 69.2266, 0.00867943/step Wall: 69.2266, 0.00867943/step, 0.221808 hours remaining, 3718.222656 MB of memory in use. ENERGY: 8000 1914.4040 10382.3053 6925.0402 83.5501 -67685.0561 -597.6834 0.0000 0.0000 21700.8353 -27276.6045 306.7128 -48977.4398 -27293.7101 311.7947 -117.4192 -98.7270 310432.0906 9.9266 10.6506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 71.8161 LDB: ============== END OF LOAD BALANCING =============== 71.8162 LDB: =============== DONE WITH MIGRATION ================ 71.8172 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72.1608 LDB: Largest compute 99 load 0.038224 is 12.8% of average load 0.298331 LDB: Average compute 0.010232 is 3.4% of average load 0.298331 LDB: TIME 72.1631 LOAD: AVG 0.298331 MAX 0.327912 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.22 MB LDB: TIME 72.1656 LOAD: AVG 0.298331 MAX 0.327912 PROXIES: TOTAL 1141 MAXPE 15 MAXPATCH 19 RefineTorusLB MEM: 3718.22 MB LDB: TIME 72.1723 LOAD: AVG 0.298331 MAX 0.314666 PROXIES: TOTAL 1135 MAXPE 15 MAXPATCH 19 RefineTorusLB MEM: 3718.22 MB LDB: ============== END OF LOAD BALANCING =============== 72.1744 LDB: =============== DONE WITH MIGRATION ================ 72.177 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 -184.215 -219.996 49.4082 -219.996 179.998 314.111 49.4082 314.111 415.442 GPRESSURE: 8500 -152.795 -118.848 168.355 -30.5752 126.996 351.711 -21.4051 334.425 489.694 PRESSAVG: 8500 5.6595 13.3267 62.9496 13.3267 -10.3199 39.7304 62.9496 39.7304 -6.80246 GPRESSAVG: 8500 3.69547 13.993 64.5812 14.0223 -10.1645 42.3675 60.5106 41.4025 -6.42849 TIMING: 8500 CPU: 73.5519, 0.0086505/step Wall: 73.5519, 0.0086505/step, 0.219867 hours remaining, 3718.222656 MB of memory in use. ENERGY: 8500 1863.0662 10332.2662 6907.9606 83.3514 -67652.6918 -691.4675 0.0000 0.0000 21959.2856 -27198.2294 310.3657 -49157.5150 -26929.0566 309.2871 137.0749 154.6315 310023.7791 -3.8210 -4.2992 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 -169.072 -41.0229 98.7385 -41.0229 -234.221 158.412 98.7385 158.412 451.503 GPRESSURE: 9000 -59.5225 -195.308 47.7549 -25.5966 -299.596 123.918 15.1442 132.035 399.639 PRESSAVG: 9000 -4.35009 12.4246 40.6403 12.4246 -2.59534 -50.3854 40.6403 -50.3854 -5.75302 GPRESSAVG: 9000 -4.12022 13.5972 39.5972 11.3387 -2.70848 -51.7433 41.0653 -50.5617 -6.27851 TIMING: 9000 CPU: 77.8042, 0.00850476/step Wall: 77.8042, 0.00850476/step, 0.214981 hours remaining, 3724.222656 MB of memory in use. ENERGY: 9000 1883.0157 10350.5177 6900.5883 88.8945 -67455.9950 -769.4913 0.0000 0.0000 21964.9186 -27037.5515 310.4453 -49002.4702 -26808.7882 309.8909 16.0702 13.5070 310875.4970 -4.2328 -4.3691 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 -538.405 22.1766 -247.753 22.1766 -224.745 228.725 -247.753 228.725 -198.988 GPRESSURE: 9500 -610.123 242.516 -190.373 244.195 -150.363 157.959 -352.933 377.154 -150.934 PRESSAVG: 9500 -17.7657 54.9248 -73.5996 54.9248 7.7221 -17.0771 -73.5996 -17.0771 -3.47983 GPRESSAVG: 9500 -17.5551 56.0444 -73.3817 56.1033 7.17219 -15.5219 -71.61 -17.3072 -3.43699 TIMING: 9500 CPU: 82.0553, 0.00850204/step Wall: 82.0553, 0.00850204/step, 0.213732 hours remaining, 3736.222656 MB of memory in use. ENERGY: 9500 1850.5706 10273.6621 6878.4164 78.5420 -67765.4339 -664.5771 0.0000 0.0000 21993.7200 -27355.1000 310.8524 -49348.8200 -27219.7194 310.1100 -320.7126 -303.8066 310957.2338 -4.5078 -4.6066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 85.4752 LDB: ============== END OF LOAD BALANCING =============== 85.4753 LDB: =============== DONE WITH MIGRATION ================ 85.4771 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85.8162 LDB: Largest compute 754 load 0.037012 is 12.4% of average load 0.297928 LDB: Average compute 0.010201 is 3.4% of average load 0.297928 LDB: TIME 85.8185 LOAD: AVG 0.297928 MAX 0.328034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.22 MB LDB: TIME 85.8201 LOAD: AVG 0.297928 MAX 0.328034 PROXIES: TOTAL 1135 MAXPE 15 MAXPATCH 19 RefineTorusLB MEM: 3736.22 MB LDB: TIME 85.8266 LOAD: AVG 0.297928 MAX 0.314135 PROXIES: TOTAL 1132 MAXPE 15 MAXPATCH 19 RefineTorusLB MEM: 3736.22 MB LDB: ============== END OF LOAD BALANCING =============== 85.8289 LDB: =============== DONE WITH MIGRATION ================ 85.8309 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 10000 TO 310 KELVIN. PRESSURE: 10000 88.2087 90.7208 -56.2371 90.7208 532.155 174.57 -56.2371 174.57 714.611 GPRESSURE: 10000 176.35 52.1071 -95.4374 308.292 504.32 24.9688 -156.473 7.16897 733.351 PRESSAVG: 10000 -5.92284 3.43559 -76.9662 3.43559 5.65381 27.7321 -76.9662 27.7321 -4.94241 GPRESSAVG: 10000 -5.89204 6.35703 -78.0946 3.40955 5.48001 28.4523 -75.005 27.0252 -5.72902 TIMING: 10000 CPU: 86.3004, 0.00849031/step Wall: 86.3004, 0.00849031/step, 0.212258 hours remaining, 3736.222656 MB of memory 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 1879.6554 10358.4807 6937.2089 95.9087 -67524.2257 -599.9369 0.0000 0.0000 22088.9415 -26763.9674 312.1982 -48852.9089 -26481.0218 309.9994 444.9914 471.3403 310262.4426 -1.7371 -2.0470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 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 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 -314.498 83.5123 -213.598 83.5123 72.4021 164.704 -213.598 164.704 -750.316 GPRESSURE: 10500 -372.368 267.086 -147.985 -103.955 -35.2904 316.672 47.2394 57.6263 -528.447 PRESSAVG: 10500 -14.0814 -33.3464 65.7775 -33.3464 10.3403 38.8076 65.7775 38.8076 7.98396 GPRESSAVG: 10500 -13.6657 -34.1655 65.6862 -33.5406 11.5902 38.5762 63.2877 38.0997 10.183 TIMING: 10500 CPU: 90.7196, 0.00883835/step Wall: 90.7196, 0.00883836/step, 0.219731 hours remaining, 3736.222656 MB of memory in use. ENERGY: 10500 1877.6651 10362.0450 6900.5578 80.0963 -67380.1517 -653.5712 0.0000 0.0000 22142.9438 -26670.4149 312.9615 -48813.3587 -26402.5589 311.6579 -330.8039 -312.0349 311409.9390 1.4143 2.7025 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 -150.546 -196.462 -13.2615 -196.462 -628.502 -46.744 -13.2615 -46.744 215.122 GPRESSURE: 11000 -196.08 9.49681 -2.01486 -380.724 -542.243 -105.081 -37.3536 -219.909 214.025 PRESSAVG: 11000 -9.12296 -0.609158 51.3731 -0.609158 -11.8818 53.1848 51.3731 53.1848 9.62666 GPRESSAVG: 11000 -8.99759 1.36863 52.3659 -3.2508 -13.9003 51.8365 50.4742 55.5109 11.1469 TIMING: 11000 CPU: 95.1083, 0.0087775/step Wall: 95.1083, 0.0087775/step, 0.216999 hours remaining, 3736.222656 MB of memory in use. ENERGY: 11000 1831.5999 10480.0655 6881.7963 95.5354 -67602.5828 -618.1413 0.0000 0.0000 21853.3971 -27078.3301 308.8691 -48931.7271 -26986.7971 312.8898 -187.9756 -174.7662 310777.1706 -3.7927 -3.9170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 99.4155 LDB: ============== END OF LOAD BALANCING =============== 99.4156 LDB: =============== DONE WITH MIGRATION ================ 99.4173 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99.7604 LDB: Largest compute 2913 load 0.037459 is 12.6% of average load 0.297407 LDB: Average compute 0.010208 is 3.4% of average load 0.297407 LDB: TIME 99.7627 LOAD: AVG 0.297407 MAX 0.326226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.22 MB LDB: TIME 99.7654 LOAD: AVG 0.297407 MAX 0.326226 PROXIES: TOTAL 1132 MAXPE 15 MAXPATCH 19 RefineTorusLB MEM: 3736.22 MB LDB: TIME 99.7729 LOAD: AVG 0.297407 MAX 0.313698 PROXIES: TOTAL 1125 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3736.22 MB LDB: ============== END OF LOAD BALANCING =============== 99.7752 LDB: =============== DONE WITH MIGRATION ================ 99.7778 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 -221.061 -80.8072 97.5057 -80.8072 -165.379 -230.972 97.5057 -230.972 187.24 GPRESSURE: 11500 -225.089 134.778 17.4333 -250.633 -202.687 -126.246 242.95 -176.766 251.041 PRESSAVG: 11500 12.6741 -0.573746 15.6861 -0.573746 -6.40272 56.7969 15.6861 56.7969 -10.9899 GPRESSAVG: 11500 14.3909 0.190842 13.5424 -1.76289 -6.84476 57.4547 17.5258 56.1197 -11.2343 TIMING: 11500 CPU: 99.4091, 0.00860149/step Wall: 99.4091, 0.00860149/step, 0.211453 hours remaining, 3736.222656 MB of memory in use. ENERGY: 11500 1859.6947 10530.1089 6920.5952 71.8135 -67931.2784 -607.6122 0.0000 0.0000 22021.3730 -27135.3052 311.2432 -49156.6781 -26938.5302 310.4037 -66.4002 -58.9117 309920.4983 -1.5728 -1.2294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 REASSIGNING VELOCITIES AT STEP 12000 TO 310 KELVIN. PRESSURE: 12000 292.958 -42.3033 12.6047 -42.3033 327.474 177.557 12.6047 177.557 -454.883 GPRESSURE: 12000 322.497 -67.7333 -228.884 22.2143 47.9178 170.673 -11.3815 156.126 -206.239 PRESSAVG: 12000 8.01172 -8.58399 -30.7405 -8.58399 -16.5471 44.2852 -30.7405 44.2852 11.9938 GPRESSAVG: 12000 6.57085 -8.03777 -31.4831 -10.9649 -17.0064 44.0839 -32.4058 45.0193 12.6948 TIMING: 12000 CPU: 103.63, 0.00844205/step Wall: 103.63, 0.00844205/step, 0.206361 hours remaining, 3736.222656 MB of memory in use. ENERGY: 12000 1833.5861 10503.8107 6922.9726 74.1534 -67754.5306 -552.7974 0.0000 0.0000 21863.7547 -27109.0505 309.0155 -48972.8052 -27023.0145 311.4685 55.1833 54.7250 311151.1627 1.1528 0.7531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 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 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 -747.272 -178.497 259.722 -178.497 -55.1581 99.7354 259.722 99.7354 -543.047 GPRESSURE: 12500 -725.091 -196.668 331.054 -190.607 -107.41 185.014 157.114 -114.808 -498.65 PRESSAVG: 12500 -10.6087 -20.818 -13.5497 -20.818 -5.5787 51.1465 -13.5497 51.1465 -13.0581 GPRESSAVG: 12500 -12.0414 -20.9043 -15.5252 -22.8203 -3.5457 49.7206 -12.3694 51.3563 -13.1569 TIMING: 12500 CPU: 107.864, 0.00846712/step Wall: 107.864, 0.00846712/step, 0.205798 hours remaining, 3736.222656 MB of memory in use. ENERGY: 12500 1855.9223 10282.7586 6916.3864 89.3984 -67913.7882 -566.9008 0.0000 0.0000 21857.7375 -27478.4858 308.9304 -49336.2233 -27426.9586 310.8094 -448.4924 -443.7170 309864.6636 -9.7485 -9.5813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 112.964 LDB: ============== END OF LOAD BALANCING =============== 112.965 LDB: =============== DONE WITH MIGRATION ================ 112.966 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 113.307 LDB: Largest compute 3122 load 0.038183 is 12.8% of average load 0.298013 LDB: Average compute 0.010238 is 3.4% of average load 0.298013 LDB: TIME 113.31 LOAD: AVG 0.298013 MAX 0.330235 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.22 MB LDB: TIME 113.311 LOAD: AVG 0.298013 MAX 0.330235 PROXIES: TOTAL 1125 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3736.22 MB LDB: TIME 113.317 LOAD: AVG 0.298013 MAX 0.31408 PROXIES: TOTAL 1125 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3736.22 MB LDB: ============== END OF LOAD BALANCING =============== 113.319 LDB: =============== DONE WITH MIGRATION ================ 113.322 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 154.327 30.8509 -305.717 30.8509 926.537 391.782 -305.717 391.782 309.359 GPRESSURE: 13000 152.32 91.1055 -151.755 -70.286 748.978 324.005 -168.222 514.424 483.999 PRESSAVG: 13000 -0.887398 -68.5549 -33.3657 -68.5549 3.94362 -27.4829 -33.3657 -27.4829 -13.455 GPRESSAVG: 13000 -2.31888 -70.3722 -33.0833 -66.8806 2.94202 -29.7543 -33.9681 -26.9414 -11.546 TIMING: 13000 CPU: 112.111, 0.00849475/step Wall: 112.111, 0.00849475/step, 0.20529 hours remaining, 3736.222656 MB of memory in use. ENERGY: 13000 1880.4776 10236.6787 6889.4316 74.9691 -67687.9184 -673.7509 0.0000 0.0000 21855.2065 -27424.9058 308.8947 -49280.1122 -27387.8790 310.2069 463.4077 461.7657 308938.9408 -3.4663 -3.6410 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 -485.161 -61.0754 326.683 -61.0754 172.153 -84.4088 326.683 -84.4088 -14.5546 GPRESSURE: 13500 -441.243 -158.172 395.289 118.196 25.576 -96.5882 245.301 -95.4994 79.346 PRESSAVG: 13500 10.4661 -69.6029 50.6537 -69.6029 -3.6008 6.70698 50.6537 6.70698 -4.25122 GPRESSAVG: 13500 9.02755 -71.0673 50.5359 -69.0023 -2.64093 7.25571 48.3703 6.15102 -1.42769 TIMING: 13500 CPU: 116.367, 0.00851175/step Wall: 116.367, 0.00851175/step, 0.204518 hours remaining, 3736.222656 MB of memory in use. ENERGY: 13500 1832.4473 10302.7616 6868.2346 90.3925 -67577.1197 -861.3234 0.0000 0.0000 21952.8308 -27391.7763 310.2745 -49344.6071 -27212.9279 309.1116 -109.1876 -112.1070 310127.1875 0.8714 1.6530 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 -74.7423 -40.5357 -202.935 -40.5357 -784.986 106.759 -202.935 106.759 -456.814 GPRESSURE: 14000 -33.6954 86.0456 -145.856 110.035 -716.187 82.8589 -127.302 230.334 -556.332 PRESSAVG: 14000 5.85554 -43.0208 33.865 -43.0208 -12.7975 -22.076 33.865 -22.076 -6.15453 GPRESSAVG: 14000 6.4503 -43.4554 34.5966 -44.5675 -10.0666 -22.9055 34.9194 -21.7046 -7.40002 TIMING: 14000 CPU: 120.893, 0.00905289/step Wall: 120.893, 0.00905289/step, 0.216263 hours remaining, 3736.222656 MB of memory in use. ENERGY: 14000 1954.5744 10435.8944 6952.3354 97.9980 -67865.6882 -666.2193 0.0000 0.0000 22062.0204 -27029.0850 311.8177 -49091.1054 -26856.0353 310.3682 -438.8475 -435.4046 310402.2819 -4.3655 -3.6721 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 121.348 -249.353 199.231 -249.353 1319.24 -198.801 199.231 -198.801 861.051 GPRESSURE: 14500 183.774 -236.374 213.062 -485.567 1263.33 -215.946 208.734 -85.9905 998.912 PRESSAVG: 14500 1.13335 -38.1111 60.8555 -38.1111 -0.0915536 28.8 60.8555 28.8 -24.3548 GPRESSAVG: 14500 2.96065 -34.3546 60.1151 -42.178 0.278063 30.0935 59.3178 30.3344 -24.5708 TIMING: 14500 CPU: 125.189, 0.00859136/step Wall: 125.189, 0.00859136/step, 0.204045 hours remaining, 3736.222656 MB of memory in use. ENERGY: 14500 1851.0358 10482.8818 6951.8982 86.9371 -67714.3688 -678.4523 0.0000 0.0000 21989.1603 -27030.9078 310.7879 -49020.0681 -26815.9428 310.7355 767.2130 815.3374 309174.7091 -7.7710 -7.1107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 126.92 LDB: ============== END OF LOAD BALANCING =============== 126.921 LDB: =============== DONE WITH MIGRATION ================ 126.922 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 127.263 LDB: Largest compute 784 load 0.037162 is 12.4% of average load 0.299419 LDB: Average compute 0.010233 is 3.4% of average load 0.299419 LDB: TIME 127.266 LOAD: AVG 0.299419 MAX 0.325438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.22 MB LDB: TIME 127.268 LOAD: AVG 0.299419 MAX 0.325438 PROXIES: TOTAL 1125 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3736.22 MB LDB: TIME 127.273 LOAD: AVG 0.299419 MAX 0.31585 PROXIES: TOTAL 1123 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3736.22 MB LDB: ============== END OF LOAD BALANCING =============== 127.275 LDB: =============== DONE WITH MIGRATION ================ 127.278 Info: useSync: 1 useProxySync: 0 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 390.402 -184.553 -190.519 -184.553 -501.444 220.854 -190.519 220.854 -88.2042 GPRESSURE: 15000 308.775 -193.525 -332.358 63.3795 -373.428 256.607 -106.939 76.1495 -121.095 PRESSAVG: 15000 -8.3161 6.36283 6.24335 6.36283 -8.06003 37.3958 6.24335 37.3958 -2.40816 GPRESSAVG: 15000 -8.58729 4.72338 3.37285 5.93803 -10.0187 37.3598 7.10775 35.1373 -1.45973 TIMING: 15000 CPU: 129.52, 0.00866089/step Wall: 129.52, 0.00866089/step, 0.204493 hours remaining, 3742.222656 MB of memory 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 1907.0621 10240.7896 6909.7686 81.2178 -67780.5384 -600.8356 0.0000 0.0000 21671.9611 -27570.5748 306.3047 -49242.5359 -27444.4773 310.6120 -66.4152 -61.9161 308950.0595 -6.2614 -6.6886 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 183.054 470.746 8.503 470.746 -132.474 -180.956 8.503 -180.956 272.529 GPRESSURE: 15500 276.985 426.494 99.9394 397.109 -72.6644 -168.025 -182.837 -101.609 192.903 PRESSAVG: 15500 10.8197 3.84308 -47.8799 3.84308 1.10053 75.825 -47.8799 75.825 -2.77827 GPRESSAVG: 15500 11.4051 4.65665 -48.8931 4.16779 1.08054 78.0273 -49.5546 76.9149 -3.88943 TIMING: 15500 CPU: 133.844, 0.00864916/step Wall: 133.844, 0.00864916/step, 0.203015 hours remaining, 3742.222656 MB of memory in use. ENERGY: 15500 1873.1546 10385.2263 6903.4602 69.2149 -67677.6774 -652.2419 0.0000 0.0000 22012.3100 -27086.5532 311.1151 -49098.8632 -26890.1762 308.7845 107.7030 132.4080 308570.7664 3.0473 2.8654 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 583.964 12.9709 2.58488 12.9709 492.48 548.285 2.58488 548.285 -114.881 GPRESSURE: 16000 602.203 1.7089 -56.7407 89.5033 588.827 488.92 66.8063 565.595 -194.784 PRESSAVG: 16000 1.41342 32.5357 -59.4373 32.5357 11.3421 56.3349 -59.4373 56.3349 6.37856 GPRESSAVG: 16000 1.95567 33.5368 -57.551 33.5918 9.50833 54.9011 -59.2352 56.137 4.59444 TIMING: 16000 CPU: 138.218, 0.00874717/step Wall: 138.218, 0.00874717/step, 0.204101 hours remaining, 3742.351562 MB of memory in use. ENERGY: 16000 1872.4518 10455.6549 6885.6302 93.2536 -67599.6786 -697.2213 0.0000 0.0000 21995.0405 -26994.8689 310.8710 -48989.9094 -26840.2048 311.4666 320.5208 332.0820 310272.9663 6.3780 5.3528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 140.807 LDB: ============== END OF LOAD BALANCING =============== 140.807 LDB: =============== DONE WITH MIGRATION ================ 140.808 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 141.152 LDB: Largest compute 2913 load 0.036872 is 12.4% of average load 0.298211 LDB: Average compute 0.010216 is 3.4% of average load 0.298211 LDB: TIME 141.155 LOAD: AVG 0.298211 MAX 0.329058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.35 MB LDB: TIME 141.157 LOAD: AVG 0.298211 MAX 0.329058 PROXIES: TOTAL 1123 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3742.35 MB LDB: TIME 141.166 LOAD: AVG 0.298211 MAX 0.31453 PROXIES: TOTAL 1120 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3742.35 MB LDB: ============== END OF LOAD BALANCING =============== 141.169 LDB: =============== DONE WITH MIGRATION ================ 141.171 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 363.748 -253.743 -78.9615 -253.743 117.507 -140.531 -78.9615 -140.531 350.915 GPRESSURE: 16500 384.256 -190.723 -301.359 -281.233 147.847 -163.458 190.848 -340.105 329.17 PRESSAVG: 16500 -8.01285 26.4795 -28.5016 26.4795 3.58859 18.4218 -28.5016 18.4218 11.5896 GPRESSAVG: 16500 -7.95555 27.2943 -29.1968 27.0024 3.75972 18.9306 -28.3179 18.3936 11.1274 TIMING: 16500 CPU: 142.513, 0.00859158/step Wall: 142.513, 0.00859158/step, 0.199277 hours remaining, 3742.351562 MB of memory in use. ENERGY: 16500 1828.0233 10484.2569 6866.9094 85.9621 -67685.8711 -500.2005 0.0000 0.0000 21944.9659 -26975.9541 310.1633 -48920.9200 -26846.9459 311.3110 277.3899 287.0908 310922.2608 2.3884 2.3105 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 490.857 36.0281 168.793 36.0281 -173.02 116.684 168.793 116.684 46.9392 GPRESSURE: 17000 385.461 -38.4369 104.955 151.53 -117.985 164.716 -106.469 239.178 196.385 PRESSAVG: 17000 3.47823 -48.4763 7.35872 -48.4763 -0.699129 22.1291 7.35872 22.1291 8.42952 GPRESSAVG: 17000 4.97627 -49.0206 7.95152 -48.6428 0.451121 21.843 8.83295 22.5801 8.65175 TIMING: 17000 CPU: 146.781, 0.00853578/step Wall: 146.781, 0.00853578/step, 0.196797 hours remaining, 3742.351562 MB of memory in use. ENERGY: 17000 1882.8234 10348.1134 6891.6228 90.1796 -67871.6478 -516.7239 0.0000 0.0000 21962.3981 -27213.2344 310.4097 -49175.6325 -27017.9571 311.3699 121.5921 154.6205 308961.5155 3.7362 4.6930 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 -25.432 -450.015 6.84122 -450.015 242.882 -433.562 6.84122 -433.562 -290.789 GPRESSURE: 17500 -63.4515 -259.95 -43.7408 -233.957 279.573 -356.983 39.8443 -298.458 -205.039 PRESSAVG: 17500 3.06205 4.82554 -15.8978 4.82554 15.075 -2.90783 -15.8978 -2.90783 -3.16218 GPRESSAVG: 17500 5.25767 6.19415 -13.0218 6.67785 13.7404 -4.47676 -13.5695 -1.86387 -2.89986 TIMING: 17500 CPU: 151.038, 0.00851333/step Wall: 151.038, 0.00851333/step, 0.195097 hours remaining, 3742.351562 MB of memory in use. ENERGY: 17500 1821.8976 10370.2490 6866.4875 84.5340 -67658.7847 -621.2033 0.0000 0.0000 21752.9879 -27383.8321 307.4499 -49136.8200 -27267.9729 308.9809 -24.4461 3.6941 311538.0789 4.9916 5.3661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 154.472 LDB: ============== END OF LOAD BALANCING =============== 154.472 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 154.474 LDB: ============= START OF LOAD BALANCING ============== 154.816 LDB: Largest compute 2971 load 0.040299 is 13.6% of average load 0.297256 LDB: Average compute 0.010214 is 3.4% of average load 0.297256 LDB: TIME 154.819 LOAD: AVG 0.297256 MAX 0.330634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.35 MB LDB: TIME 154.821 LOAD: AVG 0.297256 MAX 0.330634 PROXIES: TOTAL 1120 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3742.35 MB LDB: TIME 154.828 LOAD: AVG 0.297256 MAX 0.313575 PROXIES: TOTAL 1118 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3742.35 MB LDB: ============== END OF LOAD BALANCING =============== 154.831 LDB: =============== DONE WITH MIGRATION ================ 154.833 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 18000 TO 310 KELVIN. PRESSURE: 18000 124.656 -266.799 195.368 -266.799 1018.16 -263.352 195.368 -263.352 -27.8471 GPRESSURE: 18000 221.978 -119.701 231.427 -222.843 1026.75 -209.1 -16.3762 -129.873 -0.979029 PRESSAVG: 18000 16.0081 4.32196 -5.56982 4.32196 -0.634869 74.4539 -5.56982 74.4539 -3.03888 GPRESSAVG: 18000 16.9744 3.62968 -6.50139 1.9661 -1.26287 73.3497 -5.43991 73.6243 -2.24825 TIMING: 18000 CPU: 155.306, 0.00853499/step Wall: 155.306, 0.00853499/step, 0.194408 hours remaining, 3748.351562 MB of memory in use. ENERGY: 18000 1850.3918 10246.7630 6909.0965 74.9153 -67659.9836 -549.5234 0.0000 0.0000 22137.3190 -26991.0214 312.8820 -49128.3404 -26727.6909 308.8760 371.6554 415.9154 310228.0750 4.1114 4.4878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 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 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 707.083 -297.602 -428.478 -297.602 981.179 -52.8292 -428.478 -52.8292 844.595 GPRESSURE: 18500 810.75 -161.132 -446.115 4.11485 1013.14 110.09 -324.676 70.836 847.284 PRESSAVG: 18500 -1.83393 -5.18713 22.4477 -5.18713 -1.68232 -16.3253 22.4477 -16.3253 -0.885286 GPRESSAVG: 18500 -3.2865 -7.63685 23.5801 -2.30895 -2.83172 -15.8281 24.0431 -17.2168 -0.723448 TIMING: 18500 CPU: 159.589, 0.0085671/step Wall: 159.589, 0.0085671/step, 0.19395 hours remaining, 3748.351562 MB of memory in use. ENERGY: 18500 1825.7929 10381.2573 6914.6660 85.2390 -67507.2242 -666.0564 0.0000 0.0000 22153.9461 -26812.3794 313.1170 -48966.3255 -26661.1069 311.8369 844.2858 890.3902 310333.1942 -1.4672 -2.2806 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 -1149.24 -281.981 37.6127 -281.981 -220.127 34.4972 37.6127 34.4972 -13.3618 GPRESSURE: 19000 -986.935 -126.655 15.5086 -179.628 -165.319 -168.751 119.059 -47.6343 -136.733 PRESSAVG: 19000 0.256683 -79.2996 37.0956 -79.2996 1.70765 2.17076 37.0956 2.17076 -13.0888 GPRESSAVG: 19000 -0.14191 -79.0259 38.7191 -77.748 1.3891 2.55413 35.945 3.13102 -13.5551 TIMING: 19000 CPU: 163.825, 0.00847269/step Wall: 163.825, 0.00847269/step, 0.190636 hours remaining, 3748.351562 MB of memory in use. ENERGY: 19000 1842.8757 10404.2496 6865.3663 86.5503 -67314.9453 -740.5198 0.0000 0.0000 21745.3971 -27111.0261 307.3427 -48856.4232 -27048.9621 311.6589 -460.9102 -429.6623 311894.8466 -3.7082 -4.1026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 168.093 LDB: ============== END OF LOAD BALANCING =============== 168.093 LDB: =============== DONE WITH MIGRATION ================ 168.094 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 168.435 LDB: Largest compute 754 load 0.038771 is 13.0% of average load 0.297322 LDB: Average compute 0.010200 is 3.4% of average load 0.297322 LDB: TIME 168.438 LOAD: AVG 0.297322 MAX 0.332149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.35 MB LDB: TIME 168.441 LOAD: AVG 0.297322 MAX 0.332149 PROXIES: TOTAL 1118 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3748.35 MB LDB: TIME 168.446 LOAD: AVG 0.297322 MAX 0.313644 PROXIES: TOTAL 1121 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3748.35 MB LDB: ============== END OF LOAD BALANCING =============== 168.448 LDB: =============== DONE WITH MIGRATION ================ 168.451 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 -349.929 121.157 59.5636 121.157 -292.481 -34.5672 59.5636 -34.5672 -449.282 GPRESSURE: 19500 -501.66 -104.387 -31.5247 -9.89864 -181.757 -54.3321 131.652 6.07573 -396.834 PRESSAVG: 19500 -6.12229 -6.98455 24.8885 -6.98455 -2.54985 67.9643 24.8885 67.9643 3.1321 GPRESSAVG: 19500 -5.52369 -7.40122 25.1003 -7.84239 -0.247008 69.2458 27.5683 67.2348 2.15431 TIMING: 19500 CPU: 168.137, 0.00862294/step Wall: 168.137, 0.00862294/step, 0.192819 hours remaining, 3748.351562 MB of memory in use. ENERGY: 19500 1911.7620 10430.1653 6835.5259 93.0842 -67583.4059 -854.0746 0.0000 0.0000 22013.3514 -27153.5917 311.1298 -49166.9431 -26957.7866 310.5994 -363.8974 -360.0835 309768.1711 -1.8467 -1.2055 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 40.3744 315.403 -155.685 315.403 281.828 354.993 -155.685 354.993 277.983 GPRESSURE: 20000 163.828 78.2094 -205.139 316.349 335.023 407.034 -99.1333 408.011 149.701 PRESSAVG: 20000 8.77652 0.718505 -31.853 0.718505 2.23093 27.9341 -31.853 27.9341 21.7167 GPRESSAVG: 20000 8.61938 1.73288 -32.8362 -1.6827 0.967365 27.1118 -31.4054 27.8341 19.2415 TIMING: 20000 CPU: 172.346, 0.00841781/step Wall: 172.346, 0.00841782/step, 0.187063 hours remaining, 3748.351562 MB of memory 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 1822.4352 10444.6886 6849.1909 82.7380 -67812.2924 -617.1065 0.0000 0.0000 21931.2296 -27299.1166 309.9692 -49230.3462 -27082.3916 310.4303 200.0620 216.1840 309868.7633 10.9080 9.6094 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 -369.708 30.0557 200.1 30.0557 -520.338 -166.034 200.1 -166.034 106.028 GPRESSURE: 20500 -369.628 -212.519 190.035 -34.5457 -439.995 -241.563 184.851 -120.72 88.0277 PRESSAVG: 20500 -2.11972 -48.4001 42.8276 -48.4001 -8.93672 17.9568 42.8276 17.9568 2.80183 GPRESSAVG: 20500 -1.39634 -49.7495 42.8074 -45.3121 -7.62221 19.9111 42.3545 14.4376 1.85461 TIMING: 20500 CPU: 176.648, 0.00860516/step Wall: 176.648, 0.00860515/step, 0.19003 hours remaining, 3748.351562 MB of memory in use. ENERGY: 20500 1840.0448 10318.6294 6869.5730 80.9473 -67642.7647 -707.6384 0.0000 0.0000 22067.1379 -27174.0707 311.8900 -49241.2087 -26874.4050 309.6440 -261.3393 -240.5319 309788.1211 -2.7515 -2.3880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 181.753 LDB: ============== END OF LOAD BALANCING =============== 181.753 LDB: =============== DONE WITH MIGRATION ================ 181.754 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 182.092 LDB: Largest compute 2908 load 0.036258 is 12.1% of average load 0.298938 LDB: Average compute 0.010271 is 3.4% of average load 0.298938 LDB: TIME 182.095 LOAD: AVG 0.298938 MAX 0.33338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.35 MB LDB: TIME 182.098 LOAD: AVG 0.298938 MAX 0.33338 PROXIES: TOTAL 1121 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3748.35 MB LDB: TIME 182.102 LOAD: AVG 0.298938 MAX 0.315297 PROXIES: TOTAL 1118 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3748.35 MB LDB: ============== END OF LOAD BALANCING =============== 182.105 LDB: =============== DONE WITH MIGRATION ================ 182.107 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 -97.6914 -215.824 -98.9878 -215.824 -2.41572 -40.3053 -98.9878 -40.3053 -829.425 GPRESSURE: 21000 -73.4308 -351.872 -130.488 -325.677 91.4178 -65.8908 298.075 -174.988 -823.793 PRESSAVG: 21000 10.2371 -30.3958 -28.9698 -30.3958 -13.8054 10.2667 -28.9698 10.2667 -9.00913 GPRESSAVG: 21000 10.5424 -31.9116 -32.0794 -31.3827 -12.1138 9.08601 -29.1077 10.3772 -9.33499 TIMING: 21000 CPU: 180.896, 0.00849469/step Wall: 180.896, 0.00849469/step, 0.186411 hours remaining, 3748.351562 MB of memory in use. ENERGY: 21000 1898.3119 10463.5949 6853.6966 81.1832 -67885.0740 -701.7787 0.0000 0.0000 22006.1004 -27283.9657 311.0274 -49290.0662 -27129.1468 309.7826 -309.8441 -268.6019 308917.2595 -4.1925 -3.6355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 REASSIGNING VELOCITIES AT STEP 21500 TO 310 KELVIN. PRESSURE: 21500 384.787 -49.4246 220.921 -49.4246 405.864 -169.532 220.921 -169.532 38.7988 GPRESSURE: 21500 292.426 -162.214 179.146 -105.107 563.769 -39.188 163.744 -325.276 45.7849 PRESSAVG: 21500 -4.54827 -69.6595 -40.5087 -69.6595 -1.81132 36.302 -40.5087 36.302 -5.00166 GPRESSAVG: 21500 -1.2464 -68.6851 -39.3692 -71.5706 -2.37763 36.0998 -44.1207 36.3796 -5.54714 TIMING: 21500 CPU: 185.108, 0.00842473/step Wall: 185.108, 0.00842473/step, 0.183706 hours remaining, 3748.351562 MB of memory in use. ENERGY: 21500 1881.4380 10325.2042 6848.5090 83.5701 -67860.9686 -621.9897 0.0000 0.0000 22046.9217 -27297.3154 311.6043 -49344.2371 -27111.2366 310.3555 276.4832 300.6600 310005.3080 -3.7871 -3.0571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 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 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 -217.232 -165.557 110.292 -165.557 -996.288 54.6694 110.292 54.6694 -929.652 GPRESSURE: 22000 -313.232 -141.728 67.8817 -239.715 -986.255 119.816 -160.173 29.4204 -853.173 PRESSAVG: 22000 12.723 7.20082 -8.44316 7.20082 14.5158 -5.49403 -8.44316 -5.49403 -0.994562 GPRESSAVG: 22000 14.5983 7.6873 -8.30342 7.45136 14.0557 -5.61284 -10.0266 -4.97808 -0.0424811 TIMING: 22000 CPU: 189.344, 0.00847187/step Wall: 189.344, 0.00847187/step, 0.183557 hours remaining, 3748.351562 MB of memory in use. ENERGY: 22000 1933.2246 10260.5951 6895.1392 97.1907 -67394.0879 -903.8919 0.0000 0.0000 21998.0692 -27113.7610 310.9138 -49111.8302 -26984.3400 311.6150 -714.3907 -717.5536 310009.4861 8.7481 9.5372 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 311.814 -302.533 181.208 -302.533 -415.616 -282.119 181.208 -282.119 438.262 GPRESSURE: 22500 261.708 -430.528 45.2701 -379.039 -274.826 -223.787 71.5634 -241.089 433.616 PRESSAVG: 22500 21.659 -31.5791 30.5706 -31.5791 30.2969 -26.4915 30.5706 -26.4915 11.5597 GPRESSAVG: 22500 20.9481 -32.6149 31.1547 -31.967 30.8809 -25.3957 31.1041 -27.9209 10.8335 TIMING: 22500 CPU: 193.605, 0.00852196/step Wall: 193.605, 0.00852196/step, 0.183459 hours remaining, 3748.351562 MB of memory in use. ENERGY: 22500 1881.5345 10389.0734 6901.7995 80.6488 -67307.3665 -864.4720 0.0000 0.0000 21966.4742 -26952.3081 310.4673 -48918.7823 -26737.0850 310.6493 111.4867 140.1662 309218.8033 21.1719 20.8875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 195.335 LDB: ============== END OF LOAD BALANCING =============== 195.335 LDB: =============== DONE WITH MIGRATION ================ 195.336 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 195.678 LDB: Largest compute 2971 load 0.040019 is 13.4% of average load 0.299706 LDB: Average compute 0.010269 is 3.4% of average load 0.299706 LDB: TIME 195.682 LOAD: AVG 0.299706 MAX 0.326757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.35 MB LDB: TIME 195.683 LOAD: AVG 0.299706 MAX 0.326757 PROXIES: TOTAL 1118 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3748.35 MB LDB: TIME 195.689 LOAD: AVG 0.299706 MAX 0.316035 PROXIES: TOTAL 1114 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3748.35 MB LDB: ============== END OF LOAD BALANCING =============== 195.691 LDB: =============== DONE WITH MIGRATION ================ 195.694 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 18.9778 -18.5369 14.7847 -18.5369 367.273 -39.7826 14.7847 -39.7826 -323.632 GPRESSURE: 23000 -15.9461 55.0021 93.8854 69.5716 204.085 -19.5943 -74.8146 -71.4191 -69.2472 PRESSAVG: 23000 -1.06803 -17.7621 -73.9596 -17.7621 7.44289 -32.1271 -73.9596 -32.1271 7.5084 GPRESSAVG: 23000 -2.58897 -17.4103 -74.771 -18.2225 8.4279 -32.2023 -73.295 -30.8035 6.22279 TIMING: 23000 CPU: 197.88, 0.00854967/step Wall: 197.88, 0.00854966/step, 0.182868 hours remaining, 3748.351562 MB of memory in use. ENERGY: 23000 1847.7624 10388.7920 6880.4089 71.9691 -67643.6590 -572.0299 0.0000 0.0000 21971.5465 -27055.2100 310.5390 -49026.7565 -26961.8637 311.6155 20.8729 39.6304 309851.3049 4.6278 4.0206 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 223.636 -59.1534 135.908 -59.1534 434.906 -155.352 135.908 -155.352 161.903 GPRESSURE: 23500 336.34 -90.2125 -6.49882 -65.9808 273.893 -110.574 357.545 -50.2509 207.117 PRESSAVG: 23500 5.67503 -24.3382 1.52615 -24.3382 -11.5994 10.2567 1.52615 10.2567 2.6273 GPRESSAVG: 23500 5.68714 -26.5577 -0.83287 -23.2939 -10.1685 7.71611 4.18048 8.95989 3.03425 TIMING: 23500 CPU: 202.256, 0.00875282/step Wall: 202.256, 0.00875282/step, 0.185997 hours remaining, 3748.351562 MB of memory in use. ENERGY: 23500 1877.6400 10423.4763 6830.6044 79.6579 -67852.5882 -516.8265 0.0000 0.0000 21910.6797 -27247.3562 309.6787 -49158.0360 -27146.7750 311.6131 273.4814 272.4500 310451.4086 -1.0990 -0.4824 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 440.467 -222.444 -51.8334 -222.444 592.862 -69.159 -51.8334 -69.159 505.055 GPRESSURE: 24000 430.347 -140.903 -52.5019 -262.205 675.271 24.7837 -17.8258 -92.5395 424.584 PRESSAVG: 24000 -10.7604 -85.6922 -113.163 -85.6922 -19.0302 61.6443 -113.163 61.6443 -12.9938 GPRESSAVG: 24000 -10.5934 -87.8996 -113.436 -85.5953 -18.371 62.4717 -112.008 63.1478 -14.1681 TIMING: 24000 CPU: 206.479, 0.00844523/step Wall: 206.479, 0.00844523/step, 0.178288 hours remaining, 3748.351562 MB of memory in use. ENERGY: 24000 1862.1915 10286.1326 6863.6483 88.8698 -67764.2130 -515.7775 0.0000 0.0000 21969.6409 -27209.5074 310.5120 -49179.1484 -26995.9507 309.5728 512.7946 510.0674 309335.5206 -14.2615 -14.3775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 209.045 LDB: ============== END OF LOAD BALANCING =============== 209.045 LDB: =============== DONE WITH MIGRATION ================ 209.046 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 209.383 LDB: Largest compute 2971 load 0.038616 is 12.9% of average load 0.298540 LDB: Average compute 0.010230 is 3.4% of average load 0.298540 LDB: TIME 209.386 LOAD: AVG 0.29854 MAX 0.32428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.35 MB LDB: TIME 209.389 LOAD: AVG 0.29854 MAX 0.32428 PROXIES: TOTAL 1114 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3748.35 MB LDB: TIME 209.394 LOAD: AVG 0.29854 MAX 0.314696 PROXIES: TOTAL 1116 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3748.35 MB LDB: ============== END OF LOAD BALANCING =============== 209.397 LDB: =============== DONE WITH MIGRATION ================ 209.399 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 146.955 -36.5765 -158.415 -36.5765 601.59 25.8901 -158.415 25.8901 266.558 GPRESSURE: 24500 301.267 28.5453 -222.861 -121.684 412.628 0.424333 27.9564 -53.8609 340.391 PRESSAVG: 24500 -5.63896 -64.0501 -7.98349 -64.0501 -5.78124 63.7326 -7.98349 63.7326 -21.4422 GPRESSAVG: 24500 -5.51577 -61.0445 -7.49003 -67.1722 -5.8095 63.6346 -5.14392 61.8255 -20.9414 TIMING: 24500 CPU: 210.737, 0.00851578/step Wall: 210.737, 0.00851578/step, 0.178595 hours remaining, 3748.351562 MB of memory in use. ENERGY: 24500 1886.6620 10351.2318 6905.3547 73.9563 -67658.1806 -597.0471 0.0000 0.0000 22089.8126 -26948.2101 312.2105 -49038.0228 -26676.7098 309.9849 338.3676 351.4289 308688.7780 -10.9541 -10.7556 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 -638.287 -124.561 -258.494 -124.561 20.5017 54.5288 -258.494 54.5288 174.9 GPRESSURE: 25000 -502.308 -240.473 -232.315 -80.4938 -63.0427 187.828 -124.685 77.6857 146.832 PRESSAVG: 25000 4.85675 -55.2193 0.518328 -55.2193 8.23277 62.5182 0.518328 62.5182 22.6021 GPRESSAVG: 25000 4.96197 -56.2104 0.650759 -55.27 6.66352 61.7773 0.641164 63.5532 22.3071 TIMING: 25000 CPU: 214.981, 0.00848806/step Wall: 214.981, 0.00848806/step, 0.176835 hours remaining, 3748.351562 MB of memory 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 1880.5526 10300.8736 6887.4692 90.1060 -67802.6628 -552.2012 0.0000 0.0000 22010.0251 -27185.8375 311.0828 -49195.8627 -27097.2600 311.9903 -147.6285 -139.5064 310250.0650 11.8972 11.3109 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 -266.873 122.607 -156.478 122.607 -311.534 -375.66 -156.478 -375.66 -491.907 GPRESSURE: 25500 -378.856 103.869 -105.603 56.609 -316.125 -259.932 -147.909 -314.942 -328.029 PRESSAVG: 25500 16.6539 -36.8851 -25.9692 -36.8851 5.03454 15.7737 -25.9692 15.7737 -5.53716 GPRESSAVG: 25500 15.5034 -36.539 -27.8278 -34.1351 4.59698 17.3908 -26.5442 16.9257 -4.26136 TIMING: 25500 CPU: 219.232, 0.00850345/step Wall: 219.232, 0.00850345/step, 0.175974 hours remaining, 3748.351562 MB of memory in use. ENERGY: 25500 1907.7528 10365.6989 6871.8322 84.4554 -67429.5664 -827.9625 0.0000 0.0000 21726.4557 -27301.3339 307.0749 -49027.7896 -27148.0069 310.0764 -356.7711 -341.0032 310244.8149 5.3838 5.2797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 222.661 LDB: ============== END OF LOAD BALANCING =============== 222.661 LDB: =============== DONE WITH MIGRATION ================ 222.662 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 223.003 LDB: Largest compute 115 load 0.039794 is 13.3% of average load 0.298274 LDB: Average compute 0.010251 is 3.4% of average load 0.298274 LDB: TIME 223.006 LOAD: AVG 0.298274 MAX 0.324575 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.35 MB LDB: TIME 223.008 LOAD: AVG 0.298274 MAX 0.324575 PROXIES: TOTAL 1116 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3748.35 MB LDB: TIME 223.014 LOAD: AVG 0.298274 MAX 0.314613 PROXIES: TOTAL 1113 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3748.35 MB LDB: ============== END OF LOAD BALANCING =============== 223.016 LDB: =============== DONE WITH MIGRATION ================ 223.019 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 556.248 -187.019 -29.3431 -187.019 1141.52 448.012 -29.3431 448.012 218.787 GPRESSURE: 26000 621.668 -215.256 -34.8495 -173.844 1040.96 445.26 -101.066 481.009 232.683 PRESSAVG: 26000 0.0968311 5.59693 -12.3367 5.59693 -8.71271 12.4071 -12.3367 12.4071 8.52044 GPRESSAVG: 26000 -0.0408468 5.26906 -13.417 5.87588 -7.41348 13.321 -11.8569 14.4183 7.44208 TIMING: 26000 CPU: 223.579, 0.00869373/step Wall: 223.579, 0.00869373/step, 0.178705 hours remaining, 3748.351562 MB of memory in use. ENERGY: 26000 1894.5644 10416.4921 6880.4006 93.1637 -67665.8329 -674.6373 0.0000 0.0000 21925.3001 -27130.5493 309.8853 -49055.8494 -27031.8828 310.9322 638.8524 631.7698 309576.7616 -0.0318 -0.0041 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 -564.196 35.9702 -197.546 35.9702 -195.77 -161.347 -197.546 -161.347 221.875 GPRESSURE: 26500 -246.857 145.499 -151.197 25.646 -488.038 -163.204 -187.384 -105.067 213.549 PRESSAVG: 26500 -10.8224 -13.72 -20.9092 -13.72 -1.90747 -21.8869 -20.9092 -21.8869 5.59332 GPRESSAVG: 26500 -10.1042 -14.8073 -21.5294 -11.2727 -1.246 -22.4267 -17.8551 -21.9209 5.26517 TIMING: 26500 CPU: 227.837, 0.00851519/step Wall: 227.837, 0.00851519/step, 0.173852 hours remaining, 3748.351562 MB of memory in use. ENERGY: 26500 1834.0855 10437.0881 6841.3324 82.9716 -67339.3584 -862.9297 0.0000 0.0000 21876.8702 -27129.9403 309.2009 -49006.8104 -26949.7333 310.0850 -179.3637 -173.7818 310634.0183 -2.3789 -2.0283 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 55.0938 -138.341 -6.34382 -138.341 590.797 62.9923 -6.34382 62.9923 -135.492 GPRESSURE: 27000 250.576 -74.8688 -132.47 -119.759 466.812 -92.2088 -7.30365 78.5174 -235.312 PRESSAVG: 27000 4.83859 -20.0495 34.06 -20.0495 2.36664 33.3714 34.06 33.3714 -0.141495 GPRESSAVG: 27000 4.1812 -22.738 33.0988 -20.1924 1.52502 32.4041 35.7629 35.3389 -0.628429 TIMING: 27000 CPU: 232.066, 0.00845748/step Wall: 232.066, 0.00845748/step, 0.171499 hours remaining, 3748.351562 MB of memory in use. ENERGY: 27000 1902.6013 10455.7288 6888.8419 80.1906 -67461.7698 -694.7084 0.0000 0.0000 21842.1125 -26987.0030 308.7096 -48829.1155 -26877.7948 311.0099 170.1331 160.6919 311716.5207 2.3546 1.6926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 236.305 LDB: ============== END OF LOAD BALANCING =============== 236.305 LDB: =============== DONE WITH MIGRATION ================ 236.306 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 236.641 LDB: Largest compute 115 load 0.038519 is 12.9% of average load 0.297536 LDB: Average compute 0.010198 is 3.4% of average load 0.297536 LDB: TIME 236.643 LOAD: AVG 0.297536 MAX 0.328189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.35 MB LDB: TIME 236.646 LOAD: AVG 0.297536 MAX 0.328189 PROXIES: TOTAL 1113 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3748.35 MB LDB: TIME 236.651 LOAD: AVG 0.297536 MAX 0.31384 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3748.35 MB LDB: ============== END OF LOAD BALANCING =============== 236.653 LDB: =============== DONE WITH MIGRATION ================ 236.655 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 -228.572 184.89 -175.289 184.89 -643.249 -80.7637 -175.289 -80.7637 -812.104 GPRESSURE: 27500 -148.229 30.3111 8.55809 118.862 -647.129 164.02 -496.8 -197.256 -796.723 PRESSAVG: 27500 5.70924 12.8785 -3.96352 12.8785 -5.45333 -17.8604 -3.96352 -17.8604 -5.33628 GPRESSAVG: 27500 5.38758 11.641 -3.15169 14.0279 -6.71984 -18.7875 -5.4582 -15.1204 -5.09237 TIMING: 27500 CPU: 236.32, 0.00850906/step Wall: 236.32, 0.00850906/step, 0.171363 hours remaining, 3754.351562 MB of memory in use. ENERGY: 27500 1882.2094 10368.1175 6906.5207 90.2072 -67761.3357 -669.9568 0.0000 0.0000 21905.8293 -27278.4084 309.6102 -49184.2377 -27126.9286 311.5756 -561.3083 -530.6938 309837.6219 -1.6935 -2.1415 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 -440.126 -2.13412 227.069 -2.13412 -382.443 -63.8469 227.069 -63.8469 -420.074 GPRESSURE: 28000 -386.439 116.41 188.765 19.3192 -274.693 -218.567 138.171 -63.1635 -528.136 PRESSAVG: 28000 -3.79812 16.7723 14.2633 16.7723 -2.55728 -15.2789 14.2633 -15.2789 2.66814 GPRESSAVG: 28000 -4.01394 16.8596 13.4586 16.0808 -2.04428 -14.9534 16.1881 -14.0588 1.51136 TIMING: 28000 CPU: 240.591, 0.0085421/step Wall: 240.591, 0.00854211/step, 0.170842 hours remaining, 3754.351562 MB of memory in use. ENERGY: 28000 1907.9334 10388.1307 6830.1965 84.8382 -67374.3574 -875.5906 0.0000 0.0000 22025.0696 -27013.7795 311.2955 -49038.8491 -26719.5918 310.3840 -414.2144 -396.4226 311727.1917 -1.2291 -1.5156 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 97.4244 23.3857 -86.2224 23.3857 265.281 295.767 -86.2224 295.767 407.135 GPRESSURE: 28500 228.799 127.867 65.0577 255.797 54.4253 410.243 33.0388 12.6617 498.074 PRESSAVG: 28500 0.414695 -24.3241 72.9735 -24.3241 0.0378409 26.2454 72.9735 26.2454 2.44202 GPRESSAVG: 28500 -0.327349 -23.4271 73.7507 -23.7733 -0.30818 26.7595 75.1223 27.6834 2.85405 TIMING: 28500 CPU: 244.855, 0.00852799/step Wall: 244.855, 0.00852799/step, 0.169375 hours remaining, 3754.351562 MB of memory in use. ENERGY: 28500 1845.7250 10395.3435 6866.7958 82.8808 -67644.5987 -612.4349 0.0000 0.0000 21926.0592 -27140.2293 309.8961 -49066.2886 -26976.2083 310.9705 256.6134 260.4327 310810.7702 0.9649 0.7395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 249.961 LDB: ============== END OF LOAD BALANCING =============== 249.961 LDB: =============== DONE WITH MIGRATION ================ 249.962 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 250.301 LDB: Largest compute 754 load 0.037867 is 12.7% of average load 0.299069 LDB: Average compute 0.010245 is 3.4% of average load 0.299069 LDB: TIME 250.304 LOAD: AVG 0.299069 MAX 0.335133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.35 MB LDB: TIME 250.306 LOAD: AVG 0.299069 MAX 0.335133 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3754.35 MB LDB: TIME 250.311 LOAD: AVG 0.299069 MAX 0.315138 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3754.35 MB LDB: ============== END OF LOAD BALANCING =============== 250.314 LDB: =============== DONE WITH MIGRATION ================ 250.317 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 -699.064 -89.3376 -22.2599 -89.3376 -17.4746 39.0776 -22.2599 39.0776 -58.8609 GPRESSURE: 29000 -591.701 -96.8185 -84.3358 -97.3941 66.4076 59.0999 -15.0423 80.7343 -173.702 PRESSAVG: 29000 4.16095 -30.511 15.937 -30.511 -7.77857 38.7111 15.937 38.7111 -12.1306 GPRESSAVG: 29000 3.74067 -30.1216 17.3972 -31.7871 -7.27847 38.5968 12.7607 37.0622 -11.8973 TIMING: 29000 CPU: 249.109, 0.00850801/step Wall: 249.109, 0.00850801/step, 0.167797 hours remaining, 3754.351562 MB of memory in use. ENERGY: 29000 1864.6611 10357.4243 6859.1263 84.1424 -67655.4357 -771.8492 0.0000 0.0000 22037.1770 -27224.7536 311.4666 -49261.9306 -27004.1378 310.9530 -258.4666 -232.9984 310051.5853 -5.2494 -5.1450 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 -243.061 -371.302 198.551 -371.302 -148.136 230.208 198.551 230.208 -436.009 GPRESSURE: 29500 -273.727 -388.819 148.201 -288.342 -31.07 279.769 404.622 239.684 -436.214 PRESSAVG: 29500 -3.51492 -52.9823 50.7522 -52.9823 -2.17943 96.1203 50.7522 96.1203 -0.686784 GPRESSAVG: 29500 -2.63692 -53.6528 49.6924 -53.317 -3.94939 95.5895 51.2924 93.8679 -1.56051 TIMING: 29500 CPU: 253.322, 0.0084249/step Wall: 253.322, 0.0084249/step, 0.164988 hours remaining, 3760.351562 MB of memory in use. ENERGY: 29500 1866.2494 10378.5134 6841.9669 74.4243 -67432.9544 -860.8913 0.0000 0.0000 21745.0787 -27387.6130 307.3382 -49132.6916 -27191.1367 309.9274 -275.7355 -247.0037 309884.5776 -2.1270 -2.7156 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 -927.637 536.067 -108.428 536.067 -24.3059 -34.448 -108.428 -34.448 -213.384 GPRESSURE: 30000 -786.463 342.56 -30.4024 520.191 -249.683 36.3894 -299.576 -166.664 -141.378 PRESSAVG: 30000 -2.40973 -76.5316 -41.2817 -76.5316 -13.4374 78.6413 -41.2817 78.6413 -3.02325 GPRESSAVG: 30000 -1.89868 -80.3456 -40.1744 -75.1805 -14.8044 80.3756 -44.2926 78.1277 -1.72809 TIMING: 30000 CPU: 257.602, 0.00856142/step Wall: 257.602, 0.00856142/step, 0.166472 hours remaining, 3760.351562 MB of memory 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 1837.4259 10325.3095 6851.3288 70.9296 -67675.5512 -855.2029 0.0000 0.0000 21939.2276 -27506.5327 310.0822 -49445.7602 -27401.8977 309.5302 -388.4420 -392.5079 310032.0597 -6.2901 -6.1437 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 -341.621 91.7043 -183.971 91.7043 596.687 332.091 -183.971 332.091 338.976 GPRESSURE: 30500 -351.841 316.596 -196.42 44.8286 652.708 140.601 -340.94 357.815 421.65 PRESSAVG: 30500 -4.45384 -61.9458 24.3811 -61.9458 0.881257 24.0067 24.3811 24.0067 2.59451 GPRESSAVG: 30500 -5.73755 -60.2905 23.2405 -62.3282 2.63013 23.3807 24.6659 23.9734 4.46984 TIMING: 30500 CPU: 261.856, 0.00850639/step Wall: 261.856, 0.00850639/step, 0.164221 hours remaining, 3766.351562 MB of memory in use. ENERGY: 30500 1881.9600 10423.8763 6864.0372 88.3359 -67580.0101 -721.4943 0.0000 0.0000 22151.6534 -26891.6415 313.0846 -49043.2949 -26638.9164 309.7533 198.0140 240.8390 309424.9368 -0.3260 0.4541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 263.607 LDB: ============== END OF LOAD BALANCING =============== 263.607 LDB: =============== DONE WITH MIGRATION ================ 263.609 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 263.95 LDB: Largest compute 784 load 0.037381 is 12.5% of average load 0.299068 LDB: Average compute 0.010257 is 3.4% of average load 0.299068 LDB: TIME 263.953 LOAD: AVG 0.299068 MAX 0.325862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.35 MB LDB: TIME 263.955 LOAD: AVG 0.299068 MAX 0.325862 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3766.35 MB LDB: TIME 263.959 LOAD: AVG 0.299068 MAX 0.31531 PROXIES: TOTAL 1109 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3766.35 MB LDB: ============== END OF LOAD BALANCING =============== 263.962 LDB: =============== DONE WITH MIGRATION ================ 263.965 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 212.579 97.8626 21.7806 97.8626 626.786 -66.8477 21.7806 -66.8477 -677.433 GPRESSURE: 31000 158.158 316.953 -40.7666 291.625 644.598 177.18 -64.318 -46.9474 -484.525 PRESSAVG: 31000 8.98171 -24.058 -6.02734 -24.058 -2.07802 57.7445 -6.02734 57.7445 -9.9509 GPRESSAVG: 31000 7.87195 -23.3276 -3.99726 -24.4085 -3.56838 59.4965 -8.11769 59.7054 -10.8961 TIMING: 31000 CPU: 266.116, 0.00852008/step Wall: 266.116, 0.00852008/step, 0.163302 hours remaining, 3766.351562 MB of memory in use. ENERGY: 31000 1890.4680 10376.8797 6881.6626 83.6750 -67591.9127 -645.7904 0.0000 0.0000 22018.4459 -26986.5718 311.2018 -49005.0177 -26737.8251 310.8064 53.9776 106.0770 310024.3657 -1.0157 -2.1975 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 127.309 223.765 738.215 223.765 457.901 245.136 738.215 245.136 -37.9112 GPRESSURE: 31500 263.324 139.794 618.915 259.975 502.531 255.272 649.998 83.848 -100.846 PRESSAVG: 31500 -17.2931 -70.8438 6.1129 -70.8438 3.19893 57.0851 6.1129 57.0851 6.96049 GPRESSAVG: 31500 -16.981 -68.8193 7.82075 -71.0458 4.84504 54.3954 4.63064 55.7209 5.18756 TIMING: 31500 CPU: 270.388, 0.00854542/step Wall: 270.388, 0.00854542/step, 0.1626 hours remaining, 3766.351562 MB of memory in use. ENERGY: 31500 1811.1740 10412.3386 6900.2689 85.0268 -67872.7367 -562.5939 0.0000 0.0000 21795.5135 -27431.0089 308.0510 -49226.5224 -27273.3434 309.5640 182.4331 221.6697 311068.2902 -2.3779 -2.3161 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 248.039 177.236 -183.917 177.236 -111.287 99.4334 -183.917 99.4334 -426.665 GPRESSURE: 32000 134.509 184.56 -30.2503 271.232 -121.837 -76.1312 -287.347 209.558 -264.242 PRESSAVG: 32000 12.6519 -14.258 22.4152 -14.258 13.8042 -13.8272 22.4152 -13.8272 1.406 GPRESSAVG: 32000 13.0187 -13.0514 23.9167 -14.1222 13.5543 -13.5706 21.994 -14.1572 1.6088 TIMING: 32000 CPU: 274.667, 0.00855747/step Wall: 274.667, 0.00855746/step, 0.161641 hours remaining, 3766.351562 MB of memory in use. ENERGY: 32000 1844.3139 10365.8148 6874.4550 79.9038 -67832.9308 -789.6484 0.0000 0.0000 21969.5164 -27488.5754 310.5103 -49458.0918 -27372.1512 309.7778 -96.6379 -83.8565 308793.2191 9.2874 9.3939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 277.249 LDB: ============== END OF LOAD BALANCING =============== 277.249 LDB: =============== DONE WITH MIGRATION ================ 277.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 277.592 LDB: Largest compute 151 load 0.038333 is 12.8% of average load 0.298960 LDB: Average compute 0.010282 is 3.4% of average load 0.298960 LDB: TIME 277.595 LOAD: AVG 0.29896 MAX 0.332872 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.35 MB LDB: TIME 277.597 LOAD: AVG 0.29896 MAX 0.332872 PROXIES: TOTAL 1109 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3766.35 MB LDB: TIME 277.603 LOAD: AVG 0.29896 MAX 0.315359 PROXIES: TOTAL 1109 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3766.35 MB LDB: ============== END OF LOAD BALANCING =============== 277.606 LDB: =============== DONE WITH MIGRATION ================ 277.608 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 542.805 -57.5093 -150.619 -57.5093 561.096 -327.066 -150.619 -327.066 -144.328 GPRESSURE: 32500 575.042 -118.698 -198.676 -58.0815 472.355 -130.13 -260.024 -240.302 23.1855 PRESSAVG: 32500 12.3462 -77.9861 -34.1274 -77.9861 6.64809 -39.5371 -34.1274 -39.5371 9.5746 GPRESSAVG: 32500 14.1576 -79.2422 -32.8056 -78.7263 3.6982 -38.9534 -35.285 -37.7475 9.86102 TIMING: 32500 CPU: 278.942, 0.00854884/step Wall: 278.942, 0.00854885/step, 0.160291 hours remaining, 3766.351562 MB of memory in use. ENERGY: 32500 1855.9843 10446.7495 6834.9840 76.6576 -67780.9508 -657.3605 0.0000 0.0000 21805.3535 -27418.5824 308.1901 -49223.9359 -27358.5564 310.0934 319.8578 356.8609 308200.1561 9.5230 9.2389 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 245.6 -591.446 -99.5138 -591.446 223.788 239.289 -99.5138 239.289 -340.487 GPRESSURE: 33000 287.299 -676.276 97.6156 -561.567 215.087 419.462 -154.563 333.888 -323.442 PRESSAVG: 33000 3.79117 -70.5772 51.6953 -70.5772 3.0792 14.3062 51.6953 14.3062 -0.453316 GPRESSAVG: 33000 3.42048 -68.4025 51.6265 -71.976 2.81528 14.4808 53.365 13.4538 -1.2625 TIMING: 33000 CPU: 283.236, 0.00858934/step Wall: 283.236, 0.00858934/step, 0.159857 hours remaining, 3766.351562 MB of memory in use. ENERGY: 33000 1928.5956 10315.8614 6877.2890 86.5076 -67702.6114 -550.4524 0.0000 0.0000 21907.0332 -27137.7771 309.6272 -49044.8103 -26950.8644 310.0745 42.9668 59.6480 309794.9847 2.1390 1.6578 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 745.98 -1.75141 -5.4565 -1.75141 -218.217 108.543 -5.4565 108.543 808.026 GPRESSURE: 33500 895.603 80.3608 46.9128 53.3599 -310.869 218.649 22.5167 59.0099 825.069 PRESSAVG: 33500 -4.80717 -29.3211 -39.3202 -29.3211 -11.45 100.105 -39.3202 100.105 -2.60243 GPRESSAVG: 33500 -5.07799 -30.735 -41.215 -26.9947 -11.8327 101.751 -40.9196 100.361 0.315125 TIMING: 33500 CPU: 287.509, 0.00854596/step Wall: 287.509, 0.00854596/step, 0.157863 hours remaining, 3766.351562 MB of memory in use. ENERGY: 33500 1841.5173 10378.0777 6875.6168 79.2807 -67779.1237 -629.6810 0.0000 0.0000 22090.8556 -27143.4566 312.2253 -49234.3122 -26942.2613 309.9629 445.2630 469.9342 310923.4664 -6.2865 -5.5318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 290.935 LDB: ============== END OF LOAD BALANCING =============== 290.935 LDB: =============== DONE WITH MIGRATION ================ 290.936 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 291.277 LDB: Largest compute 3192 load 0.036970 is 12.4% of average load 0.297338 LDB: Average compute 0.010225 is 3.4% of average load 0.297338 LDB: TIME 291.279 LOAD: AVG 0.297338 MAX 0.328791 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.35 MB LDB: TIME 291.282 LOAD: AVG 0.297338 MAX 0.328791 PROXIES: TOTAL 1109 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3766.35 MB LDB: TIME 291.288 LOAD: AVG 0.297338 MAX 0.313647 PROXIES: TOTAL 1107 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3766.35 MB LDB: ============== END OF LOAD BALANCING =============== 291.291 LDB: =============== DONE WITH MIGRATION ================ 291.293 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 159.535 -296.361 82.9031 -296.361 255 112.227 82.9031 112.227 -660.085 GPRESSURE: 34000 131.973 -539.305 128.422 -252.678 387.722 82.1843 88.2703 -40.7652 -713.669 PRESSAVG: 34000 11.2412 8.0754 19.1542 8.0754 -7.08394 106.219 19.1542 106.219 5.28118 GPRESSAVG: 34000 12.2293 6.30215 16.9316 10.8184 -7.36584 104.057 22.5185 105.109 4.14879 TIMING: 34000 CPU: 291.855, 0.00869252/step Wall: 291.855, 0.00869252/step, 0.159363 hours remaining, 3766.351562 MB of memory in use. ENERGY: 34000 1915.7749 10386.3364 6870.9711 88.4598 -67733.6302 -515.0781 0.0000 0.0000 21753.6195 -27233.5466 307.4589 -48987.1661 -27275.2742 311.4783 -81.8499 -64.6582 312111.7320 3.1461 3.0041 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 -26.6653 115.193 292.467 115.193 245.98 75.4216 292.467 75.4216 234.624 GPRESSURE: 34500 24.4121 -37.6696 219.929 245.108 290.644 42.7227 410.134 198.793 204.263 PRESSAVG: 34500 0.965185 -12.833 3.88975 -12.833 -9.70007 20.8656 3.88975 20.8656 6.88627 GPRESSAVG: 34500 -0.360937 -10.2931 4.37266 -13.2256 -8.66939 21.4984 2.86973 22.6598 6.48117 TIMING: 34500 CPU: 296.092, 0.00847225/step Wall: 296.092, 0.00847225/step, 0.154148 hours remaining, 3772.351562 MB of memory in use. ENERGY: 34500 1879.2863 10403.4233 6874.4900 86.8713 -67501.2225 -882.3376 0.0000 0.0000 21898.5926 -27240.8966 309.5079 -49139.4892 -27164.6831 310.8617 151.3130 173.1065 310080.6671 -0.6162 -0.8497 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 402.799 -66.211 -200.015 -66.211 -374.136 -86.264 -200.015 -86.264 35.1811 GPRESSURE: 35000 443.787 59.2943 -66.5727 -189.994 -392.921 -134.87 20.2714 58.8519 61.0348 PRESSAVG: 35000 -1.83324 9.9127 -8.05471 9.9127 4.8223 -69.4507 -8.05471 -69.4507 6.43625 GPRESSAVG: 35000 1.6397 8.57004 -8.62684 10.3639 4.98971 -70.4823 -7.66759 -68.1967 5.10062 TIMING: 35000 CPU: 300.339, 0.00849546/step Wall: 300.339, 0.00849546/step, 0.15339 hours remaining, 3772.351562 MB of memory 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 1926.0890 10249.8266 6887.8609 70.6093 -68036.1190 -383.9063 0.0000 0.0000 21837.4768 -27448.1626 308.6441 -49285.6394 -27359.3029 310.7229 21.2815 37.3002 310478.3763 3.1418 3.9100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 304.61 LDB: ============== END OF LOAD BALANCING =============== 304.61 LDB: =============== DONE WITH MIGRATION ================ 304.611 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 304.948 LDB: Largest compute 2971 load 0.038632 is 13.0% of average load 0.297307 LDB: Average compute 0.010232 is 3.4% of average load 0.297307 LDB: TIME 304.951 LOAD: AVG 0.297307 MAX 0.326822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.35 MB LDB: TIME 304.953 LOAD: AVG 0.297307 MAX 0.326822 PROXIES: TOTAL 1107 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3772.35 MB LDB: TIME 304.959 LOAD: AVG 0.297307 MAX 0.31356 PROXIES: TOTAL 1107 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3772.35 MB LDB: ============== END OF LOAD BALANCING =============== 304.962 LDB: =============== DONE WITH MIGRATION ================ 304.964 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 553.836 -8.72386 533.415 -8.72386 500.31 370.174 533.415 370.174 54.5699 GPRESSURE: 35500 435.915 -32.2175 533.255 74.9892 543.226 386.318 131.854 294.985 172.017 PRESSAVG: 35500 -11.53 42.5582 33.7045 42.5582 -9.32111 42.7021 33.7045 42.7021 9.48471 GPRESSAVG: 35500 -11.1743 44.4266 34.4588 40.4993 -8.86204 42.8858 31.4991 40.89 6.3461 TIMING: 35500 CPU: 304.6, 0.00852196/step Wall: 304.6, 0.00852196/step, 0.152685 hours remaining, 3772.351562 MB of memory in use. ENERGY: 35500 1839.2748 10463.8720 6900.2018 87.4999 -67985.1611 -544.4154 0.0000 0.0000 21712.6292 -27526.0988 306.8795 -49238.7281 -27474.9133 308.8116 369.5721 383.7193 310802.3765 -3.7888 -4.5634 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 204.226 -277.988 -186.793 -277.988 -439.697 -144.022 -186.793 -144.022 316.659 GPRESSURE: 36000 167.915 -280.477 -222.404 -81.2072 -285.362 -119.04 -379.172 -302.586 269.841 PRESSAVG: 36000 -5.63237 15.0345 -49.5132 15.0345 12.2473 43.9827 -49.5132 43.9827 -17.2127 GPRESSAVG: 36000 -7.27067 16.3049 -49.301 15.2125 11.2989 44.5133 -49.076 48.4007 -16.5014 TIMING: 36000 CPU: 308.853, 0.00850536/step Wall: 308.853, 0.00850536/step, 0.151206 hours remaining, 3772.351562 MB of memory in use. ENERGY: 36000 1863.4252 10246.0959 6896.2979 76.5298 -68088.9432 -569.5210 0.0000 0.0000 21936.0555 -27640.0598 310.0374 -49576.1154 -27467.7876 308.8027 27.0627 50.7978 310756.5886 -3.5326 -4.1577 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 -642.062 210.845 390.813 210.845 -483.554 42.9096 390.813 42.9096 -897.432 GPRESSURE: 36500 -573.871 184.371 371.762 280.438 -502.73 379.67 338.149 -108.718 -955.735 PRESSAVG: 36500 -1.28617 -16.3039 33.8368 -16.3039 -13.2796 26.447 33.8368 26.447 2.48215 GPRESSAVG: 36500 -0.900675 -13.9903 35.2498 -14.5569 -13.479 27.1045 35.5382 27.102 3.54197 TIMING: 36500 CPU: 313.121, 0.00853604/step Wall: 313.121, 0.00853604/step, 0.150566 hours remaining, 3778.351562 MB of memory in use. ENERGY: 36500 1871.6960 10398.8131 6863.0688 98.4425 -67935.5276 -564.8011 0.0000 0.0000 21981.1997 -27287.1086 310.6754 -49268.3083 -27067.5305 307.8833 -674.3495 -677.4454 311428.6973 -4.0279 -3.6126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 318.248 LDB: ============== END OF LOAD BALANCING =============== 318.249 LDB: =============== DONE WITH MIGRATION ================ 318.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 318.591 LDB: Largest compute 784 load 0.036257 is 12.1% of average load 0.299995 LDB: Average compute 0.010239 is 3.4% of average load 0.299995 LDB: TIME 318.594 LOAD: AVG 0.299995 MAX 0.325781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.35 MB LDB: TIME 318.596 LOAD: AVG 0.299995 MAX 0.325781 PROXIES: TOTAL 1107 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3778.35 MB LDB: TIME 318.601 LOAD: AVG 0.299995 MAX 0.316169 PROXIES: TOTAL 1108 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3778.35 MB LDB: ============== END OF LOAD BALANCING =============== 318.603 LDB: =============== DONE WITH MIGRATION ================ 318.606 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 -311.729 -59.7058 -29.6612 -59.7058 -306.155 413.883 -29.6612 413.883 -130.716 GPRESSURE: 37000 -137.622 -97.6466 -161.216 140.747 -442.752 172.184 -166.042 502.178 -26.9127 PRESSAVG: 37000 15.4384 -33.8861 56.6273 -33.8861 11.3717 15.7144 56.6273 15.7144 -14.4893 GPRESSAVG: 37000 15.4112 -34.1829 55.2775 -33.6542 10.8009 15.7009 56.9565 11.3111 -14.7369 TIMING: 37000 CPU: 317.397, 0.00855194/step Wall: 317.397, 0.00855194/step, 0.149659 hours remaining, 3778.351562 MB of memory in use. ENERGY: 37000 1843.4665 10302.0907 6848.5564 74.7956 -67692.7025 -527.8899 0.0000 0.0000 22008.5193 -27143.1640 311.0615 -49151.6833 -26871.0895 308.5585 -249.5333 -202.4288 310285.0992 4.1070 3.8251 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 462.591 190.935 -175.989 190.935 135.691 369.057 -175.989 369.057 315.974 GPRESSURE: 37500 339.079 150.122 -179.819 155.839 248.83 417.96 -103.992 172.917 431.561 PRESSAVG: 37500 21.1091 -59.663 -68.3122 -59.663 18.293 106.228 -68.3122 106.228 5.8074 GPRESSAVG: 37500 18.5793 -59.0796 -68.0855 -57.9581 19.114 106.868 -67.7437 104.714 6.19662 TIMING: 37500 CPU: 321.751, 0.00870837/step Wall: 321.751, 0.00870837/step, 0.151187 hours remaining, 3778.351562 MB of memory in use. ENERGY: 37500 1911.6133 10432.6992 6845.6170 77.7337 -67611.4256 -623.0868 0.0000 0.0000 22016.1225 -26950.7266 311.1690 -48966.8492 -26749.4283 311.0238 304.7520 339.8231 311017.3447 15.0699 14.6300 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 612.016 -158.157 562.164 -158.157 443.317 -108.998 562.164 -108.998 -323.709 GPRESSURE: 38000 665.908 -94.809 546.65 -316.082 395.292 -51.1001 644.936 -51.3541 -318.593 PRESSAVG: 38000 4.39381 -26.6145 28.2838 -26.6145 -5.25218 15.9197 28.2838 15.9197 -5.61974 GPRESSAVG: 38000 4.15311 -27.9139 29.2081 -28.0905 -6.26493 15.3986 27.8183 14.685 -5.23114 TIMING: 38000 CPU: 326.16, 0.00881755/step Wall: 326.16, 0.00881755/step, 0.151858 hours remaining, 3778.351562 MB of memory in use. ENERGY: 38000 1847.2435 10364.9757 6868.2653 80.0564 -67738.1726 -496.8988 0.0000 0.0000 22002.6319 -27071.8985 310.9783 -49074.5305 -26956.8730 310.9373 243.8745 247.5358 311163.9349 -2.1594 -2.4477 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 297.289 -357.331 -290.049 -357.331 167.728 -268.341 -290.049 -268.341 -250.748 GPRESSURE: 38500 315.348 -297.483 -344.091 -405.919 170.718 -246.665 -429.465 -275.36 -185.547 PRESSAVG: 38500 0.110801 4.07049 12.9884 4.07049 5.78304 12.4933 12.9884 12.4933 -7.49898 GPRESSAVG: 38500 -1.67506 5.40792 12.9227 4.83764 6.19347 13.0797 13.385 12.383 -8.43517 TIMING: 38500 CPU: 330.488, 0.00865648/step Wall: 330.488, 0.00865648/step, 0.147881 hours remaining, 3778.351562 MB of memory in use. ENERGY: 38500 1841.8648 10446.7099 6874.4489 79.6290 -67454.5336 -829.5685 0.0000 0.0000 21966.5953 -27074.8542 310.4690 -49041.4495 -26826.8409 309.7996 71.4231 100.1730 310604.0049 -0.5350 -1.3056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 332.221 LDB: ============== END OF LOAD BALANCING =============== 332.221 LDB: =============== DONE WITH MIGRATION ================ 332.222 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 332.565 LDB: Largest compute 740 load 0.036401 is 12.2% of average load 0.298529 LDB: Average compute 0.010252 is 3.4% of average load 0.298529 LDB: TIME 332.567 LOAD: AVG 0.298529 MAX 0.332642 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.35 MB LDB: TIME 332.57 LOAD: AVG 0.298529 MAX 0.332642 PROXIES: TOTAL 1108 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3778.35 MB LDB: TIME 332.574 LOAD: AVG 0.298529 MAX 0.314903 PROXIES: TOTAL 1109 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3778.35 MB LDB: ============== END OF LOAD BALANCING =============== 332.577 LDB: =============== DONE WITH MIGRATION ================ 332.579 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 368.52 -35.5197 32.9815 -35.5197 326.447 -230.08 32.9815 -230.08 467.759 GPRESSURE: 39000 251.656 4.8715 -7.52856 -80.8001 336.902 -251.528 -81.05 -60.0883 624.498 PRESSAVG: 39000 1.56824 13.0926 -22.5595 13.0926 1.43115 -28.8758 -22.5595 -28.8758 5.72132 GPRESSAVG: 39000 2.2227 13.1126 -24.7054 15.1313 0.107028 -30.7061 -22.4705 -28.8693 6.27705 TIMING: 39000 CPU: 334.789, 0.00860267/step Wall: 334.789, 0.00860267/step, 0.145768 hours remaining, 3778.351562 MB of memory in use. ENERGY: 39000 1845.1601 10326.4090 6912.2275 85.1758 -67830.4853 -640.3338 0.0000 0.0000 21903.6240 -27398.2226 309.5790 -49301.8466 -27253.8535 309.7382 387.5753 404.3519 310436.6302 2.9069 2.8689 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 254.547 -35.8951 -226.334 -35.8951 688.208 121.327 -226.334 121.327 905.756 GPRESSURE: 39500 385.849 56.7826 -297.776 -146.674 649.414 92.5124 24.8464 -45.492 841.203 PRESSAVG: 39500 0.72314 -75.6787 38.5952 -75.6787 8.3121 -28.5543 38.5952 -28.5543 1.77662 GPRESSAVG: 39500 1.41525 -78.481 39.3014 -76.5717 8.37334 -28.7226 38.0623 -27.4329 2.22591 TIMING: 39500 CPU: 339.188, 0.00879737/step Wall: 339.188, 0.00879736/step, 0.147845 hours remaining, 3778.351562 MB of memory in use. ENERGY: 39500 1807.1234 10356.5824 6880.3190 87.4686 -67665.1362 -645.6142 0.0000 0.0000 21899.9507 -27279.3063 309.5271 -49179.2570 -27068.7385 308.6058 616.1701 625.4890 311200.8757 3.6040 4.0048 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 -298.026 120.947 -134.324 120.947 -793.585 1.15404 -134.324 1.15404 244.64 GPRESSURE: 40000 -265.782 119.078 56.181 267.734 -664.851 -62.4388 -202.898 -123.312 117.772 PRESSAVG: 40000 6.04335 -49.582 19.1821 -49.582 -6.45068 -1.7842 19.1821 -1.7842 -0.621791 GPRESSAVG: 40000 3.51798 -51.036 20.188 -49.3155 -6.3144 -2.43024 18.7952 0.0418425 0.2543 TIMING: 40000 CPU: 343.466, 0.0085556/step Wall: 343.466, 0.00855561/step, 0.142593 hours remaining, 3778.351562 MB of memory 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 1941.6620 10348.7826 6909.7572 76.2394 -67827.9649 -728.7955 0.0000 0.0000 22053.5132 -27226.8061 311.6975 -49280.3192 -26993.3481 309.1459 -282.3239 -270.9539 310551.2992 -0.3430 -0.8474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 346.051 LDB: ============== END OF LOAD BALANCING =============== 346.051 LDB: =============== DONE WITH MIGRATION ================ 346.052 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 346.395 LDB: Largest compute 119 load 0.037733 is 12.6% of average load 0.298682 LDB: Average compute 0.010205 is 3.4% of average load 0.298682 LDB: TIME 346.399 LOAD: AVG 0.298682 MAX 0.325916 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.35 MB LDB: TIME 346.401 LOAD: AVG 0.298682 MAX 0.325916 PROXIES: TOTAL 1109 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3778.35 MB LDB: TIME 346.405 LOAD: AVG 0.298682 MAX 0.315075 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3778.35 MB LDB: ============== END OF LOAD BALANCING =============== 346.408 LDB: =============== DONE WITH MIGRATION ================ 346.41 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 -127.583 -68.4511 -12.6985 -68.4511 828.767 -62.7946 -12.6985 -62.7946 272.966 GPRESSURE: 40500 -38.2621 68.9583 160.992 79.9991 716.144 -196.616 12.9345 -154.204 350.48 PRESSAVG: 40500 16.8012 49.8007 -14.2357 49.8007 4.81106 19.3512 -14.2357 19.3512 -19.0731 GPRESSAVG: 40500 17.8249 48.5912 -16.3341 50.9654 1.99595 18.5595 -13.2238 20.815 -20.2572 TIMING: 40500 CPU: 347.753, 0.00857444/step Wall: 347.753, 0.00857444/step, 0.141717 hours remaining, 3778.351562 MB of memory in use. ENERGY: 40500 1886.9642 10412.2069 6863.2914 83.5624 -67847.6071 -469.3181 0.0000 0.0000 21864.8564 -27206.0439 309.0311 -49070.9003 -27009.8624 310.2365 324.7164 342.7871 311805.9573 0.8464 -0.1455 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 -334.696 -53.8641 83.4556 -53.8641 -5.54782 -335.596 83.4556 -335.596 379.522 GPRESSURE: 41000 -318.667 109.193 -150.937 -172.668 9.32427 -340.674 74.0842 -363.148 462.424 PRESSAVG: 41000 4.68381 14.0361 -62.1193 14.0361 1.42691 -36.4404 -62.1193 -36.4404 6.69151 GPRESSAVG: 41000 5.23092 16.3535 -61.5931 11.1732 2.82142 -38.111 -60.8065 -35.7393 6.65315 TIMING: 41000 CPU: 352.012, 0.00851736/step Wall: 352.012, 0.00851736/step, 0.13959 hours remaining, 3778.351562 MB of memory in use. ENERGY: 41000 1848.3636 10233.2138 6935.7881 90.3716 -67505.1956 -698.8349 0.0000 0.0000 22102.0958 -26994.1975 312.3841 -49096.2934 -26755.5344 309.5708 13.0927 51.0271 311980.1101 4.2674 4.9018 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 264.674 -372.728 68.1874 -372.728 48.8206 -376.833 68.1874 -376.833 -579.174 GPRESSURE: 41500 164.519 -72.16 -136.932 -238.681 19.7099 -398.118 91.9428 -313.76 -411.112 PRESSAVG: 41500 8.08397 -20.4304 -30.3392 -20.4304 5.62048 -48.426 -30.3392 -48.426 7.56252 GPRESSAVG: 41500 8.42409 -20.8733 -30.5884 -19.5491 4.06432 -48.5013 -28.8414 -47.2727 7.51245 TIMING: 41500 CPU: 356.362, 0.00870047/step Wall: 356.362, 0.00870047/step, 0.141383 hours remaining, 3778.351562 MB of memory in use. ENERGY: 41500 1898.9366 10364.7248 6920.2742 78.2440 -67599.2850 -701.1624 0.0000 0.0000 21930.6422 -27107.6257 309.9609 -49038.2679 -26913.3287 310.4798 -88.5596 -75.6277 311579.8755 7.0890 6.6670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 359.791 LDB: ============== END OF LOAD BALANCING =============== 359.791 LDB: =============== DONE WITH MIGRATION ================ 359.793 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 360.135 LDB: Largest compute 798 load 0.036880 is 12.3% of average load 0.299041 LDB: Average compute 0.010200 is 3.4% of average load 0.299041 LDB: TIME 360.139 LOAD: AVG 0.299041 MAX 0.323833 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.35 MB LDB: TIME 360.141 LOAD: AVG 0.299041 MAX 0.323833 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3778.35 MB LDB: TIME 360.146 LOAD: AVG 0.299041 MAX 0.315414 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3778.35 MB LDB: ============== END OF LOAD BALANCING =============== 360.148 LDB: =============== DONE WITH MIGRATION ================ 360.15 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 42000 TO 310 KELVIN. PRESSURE: 42000 339.611 -434.768 -161.35 -434.768 406.094 -80.5076 -161.35 -80.5076 373.854 GPRESSURE: 42000 271.593 -304.809 -199.196 -397.297 452.733 -157.294 -204.672 -280.314 392.211 PRESSAVG: 42000 -4.21659 -44.7806 11.0275 -44.7806 12.3211 -86.9335 11.0275 -86.9335 4.70759 GPRESSAVG: 42000 -6.1489 -47.5753 12.8254 -43.8929 11.2609 -88.3126 12.7223 -85.2529 4.4295 TIMING: 42000 CPU: 360.615, 0.0085064/step Wall: 360.615, 0.0085064/step, 0.137048 hours remaining, 3778.351562 MB of memory in use. ENERGY: 42000 1892.1114 10369.0469 6882.7304 81.3052 -67726.7616 -495.3960 0.0000 0.0000 21933.8153 -27063.1485 310.0057 -48996.9638 -26953.3777 311.2904 373.1862 372.1786 312561.3834 4.2707 3.1805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 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 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 435.324 -239.463 -221.721 -239.463 193.49 315.257 -221.721 315.257 322.317 GPRESSURE: 42500 455.192 -234.085 -314.384 -143.652 301.814 294.257 -32.822 227.92 307.01 PRESSAVG: 42500 16.7032 -12.9003 -21.9221 -12.9003 1.76547 -41.5021 -21.9221 -41.5021 -13.329 GPRESSAVG: 42500 17.3564 -10.6751 -22.534 -15.1876 2.94552 -42.2906 -20.3928 -38.1345 -13.5055 TIMING: 42500 CPU: 364.947, 0.00866373/step Wall: 364.947, 0.00866373/step, 0.138379 hours remaining, 3778.351562 MB of memory in use. ENERGY: 42500 1901.3653 10181.7580 6896.2658 90.2823 -67910.5444 -451.0130 0.0000 0.0000 22022.8242 -27269.0618 311.2637 -49291.8860 -27036.1217 309.8501 317.0434 354.6719 311810.5413 1.7132 2.2655 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 205.277 -479.475 7.23522 -479.475 376.674 107.851 7.23522 107.851 577.546 GPRESSURE: 43000 327.91 -317.703 117.451 -260.735 517.261 129.507 57.7569 -79.314 430.087 PRESSAVG: 43000 7.71192 -67.5538 -14.5361 -67.5538 5.87553 -13.8366 -14.5361 -13.8366 9.82112 GPRESSAVG: 43000 8.6298 -71.2665 -17.2668 -63.4008 6.45961 -12.7714 -13.5731 -15.5518 8.44873 TIMING: 43000 CPU: 369.207, 0.0085202/step Wall: 369.207, 0.0085202/step, 0.134903 hours remaining, 3778.351562 MB of memory in use. ENERGY: 43000 1869.8809 10317.3664 6883.7805 93.2979 -67952.0059 -478.6051 0.0000 0.0000 21942.7015 -27323.5839 310.1313 -49266.2854 -27082.5030 309.4299 386.4990 425.0861 309502.5721 7.8029 7.8460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 373.501 LDB: ============== END OF LOAD BALANCING =============== 373.501 LDB: =============== DONE WITH MIGRATION ================ 373.502 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 373.844 LDB: Largest compute 3305 load 0.037006 is 12.4% of average load 0.298720 LDB: Average compute 0.010214 is 3.4% of average load 0.298720 LDB: TIME 373.847 LOAD: AVG 0.29872 MAX 0.328448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.35 MB LDB: TIME 373.849 LOAD: AVG 0.29872 MAX 0.328448 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3778.35 MB LDB: TIME 373.855 LOAD: AVG 0.29872 MAX 0.315106 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3778.35 MB LDB: ============== END OF LOAD BALANCING =============== 373.857 LDB: =============== DONE WITH MIGRATION ================ 373.859 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 -163.133 -375.82 424.671 -375.82 230.446 -55.2611 424.671 -55.2611 391.327 GPRESSURE: 43500 -157.455 -437.093 340.209 -283.06 120.984 -97.372 508.919 -75.6353 553.265 PRESSAVG: 43500 -5.19854 -63.046 33.0235 -63.046 -7.29765 -68.424 33.0235 -68.424 10.821 GPRESSAVG: 43500 -5.79025 -64.1925 33.7326 -63.5567 -6.68478 -69.7336 34.1259 -70.1546 9.58926 TIMING: 43500 CPU: 373.671, 0.00892728/step Wall: 373.671, 0.00892728/step, 0.140109 hours remaining, 3778.351562 MB of memory in use. ENERGY: 43500 1851.1809 10320.5410 6900.9407 82.3646 -67878.0912 -562.4378 0.0000 0.0000 22056.5332 -27228.9686 311.7402 -49285.5018 -27048.6396 310.0984 152.8801 172.2646 310639.3690 -0.5584 -0.9619 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 -142.048 -518.503 -32.0041 -518.503 -515.412 -306.325 -32.0041 -306.325 -799.237 GPRESSURE: 44000 -181.936 -253.666 -156.496 -520.408 -431.633 -229.863 -72.944 -436.269 -713.31 PRESSAVG: 44000 -8.72284 -79.7702 -0.755296 -79.7702 0.428163 -11.8242 -0.755296 -11.8242 7.90302 GPRESSAVG: 44000 -7.25832 -77.515 -0.14885 -80.9597 0.22947 -10.1966 0.291048 -11.0543 9.61022 TIMING: 44000 CPU: 377.905, 0.00846891/step Wall: 377.905, 0.00846892/step, 0.131739 hours remaining, 3784.351562 MB of memory in use. ENERGY: 44000 1905.3057 10424.6206 6893.8819 78.1606 -67629.2919 -670.3404 0.0000 0.0000 21910.8165 -27086.8470 309.6806 -48997.6635 -26870.1703 310.7062 -485.5659 -442.2933 311289.3157 -0.1306 0.8605 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 84.0041 87.8847 29.6079 87.8847 0.0224612 191.099 29.6079 191.099 454.093 GPRESSURE: 44500 134.217 216.015 138.073 24.3735 126.929 1.70208 -81.4306 245.784 383.355 PRESSAVG: 44500 17.3069 -35.794 17.8598 -35.794 12.765 10.7387 17.8598 10.7387 -6.73567 GPRESSAVG: 44500 17.0643 -34.7334 19.7581 -34.792 13.7145 11.8115 16.9737 9.3413 -7.1491 TIMING: 44500 CPU: 382.163, 0.00851533/step Wall: 382.163, 0.00851533/step, 0.131278 hours remaining, 3784.351562 MB of memory in use. ENERGY: 44500 1868.9239 10434.1983 6944.0022 78.0769 -68125.3214 -472.5010 0.0000 0.0000 21879.4886 -27393.1325 309.2379 -49272.6211 -27231.9968 310.3237 179.3733 214.8334 310664.8833 7.7787 7.8766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 387.311 LDB: ============== END OF LOAD BALANCING =============== 387.311 LDB: =============== DONE WITH MIGRATION ================ 387.313 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 387.66 LDB: Largest compute 119 load 0.039102 is 13.1% of average load 0.299437 LDB: Average compute 0.010252 is 3.4% of average load 0.299437 LDB: TIME 387.663 LOAD: AVG 0.299437 MAX 0.334359 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.35 MB LDB: TIME 387.665 LOAD: AVG 0.299437 MAX 0.334359 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3784.35 MB LDB: TIME 387.67 LOAD: AVG 0.299437 MAX 0.31578 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3784.35 MB LDB: ============== END OF LOAD BALANCING =============== 387.673 LDB: =============== DONE WITH MIGRATION ================ 387.675 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 -529.739 -164.458 -65.2204 -164.458 -602.942 110.457 -65.2204 110.457 183.264 GPRESSURE: 45000 -483.477 -31.2937 -117.932 -94.0358 -503.394 -101.817 36.587 104.931 70.4791 PRESSAVG: 45000 11.498 -100.101 38.265 -100.101 -14.6725 36.3514 38.265 36.3514 5.6071 GPRESSAVG: 45000 13.6123 -101.622 38.822 -100.191 -14.8912 38.2858 38.1908 35.5643 5.37528 TIMING: 45000 CPU: 386.468, 0.00860952/step Wall: 386.468, 0.00860952/step, 0.131534 hours remaining, 3784.351562 MB of memory 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 1905.1476 10387.3584 6959.2267 83.5501 -67695.6484 -625.0783 0.0000 0.0000 21937.6078 -27047.8363 310.0593 -48985.4440 -26876.1477 309.4375 -316.4724 -305.4642 310814.0093 0.8109 1.3655 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 -423.703 -82.3832 125.908 -82.3832 -118.147 -115.19 125.908 -115.19 -641.8 GPRESSURE: 45500 -402.575 -69.0616 204.61 -32.169 -159.654 -6.40792 96.4332 -150.075 -536.38 PRESSAVG: 45500 -8.65759 -82.2482 67.5887 -82.2482 -5.16446 -25.8428 67.5887 -25.8428 2.78471 GPRESSAVG: 45500 -8.67333 -83.1686 69.0521 -82.2325 -4.51538 -25.7007 66.3564 -25.7353 3.28986 TIMING: 45500 CPU: 390.777, 0.00861844/step Wall: 390.777, 0.00861844/step, 0.130474 hours remaining, 3784.351562 MB of memory in use. ENERGY: 45500 1882.7980 10399.4218 6996.0439 73.0621 -67858.9885 -718.4057 0.0000 0.0000 21858.0706 -27367.9978 308.9351 -49226.0684 -27271.4616 310.9967 -394.5499 -366.2027 310319.3812 -3.6791 -3.2996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 REASSIGNING VELOCITIES AT STEP 46000 TO 310 KELVIN. PRESSURE: 46000 -147.872 -140.073 -79.696 -140.073 40.5465 -194.338 -79.696 -194.338 -116.636 GPRESSURE: 46000 -110.709 -114.238 -50.8588 77.1964 104.426 -225.753 -88.5166 -95.7158 -122.48 PRESSAVG: 46000 13.0483 -18.0537 58.9274 -18.0537 5.33296 -48.5251 58.9274 -48.5251 -0.716954 GPRESSAVG: 46000 12.6091 -20.0139 60.0859 -17.2764 4.49611 -48.9902 59.7895 -47.735 2.73683 TIMING: 46000 CPU: 395.055, 0.00855617/step Wall: 395.055, 0.00855618/step, 0.128343 hours remaining, 3784.351562 MB of memory in use. ENERGY: 46000 1861.0589 10344.4940 6955.2404 84.1163 -68002.9988 -639.7593 0.0000 0.0000 22076.4606 -27321.3877 312.0218 -49397.8483 -27108.3541 310.6756 -74.6538 -42.9212 310601.7872 5.8881 6.6140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 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 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 -342.515 -490.1 -151.763 -490.1 -506.826 -27.5186 -151.763 -27.5186 -833.254 GPRESSURE: 46500 -334.172 -339.615 -72.1987 -504.709 -550.572 -85.2765 22.9697 -110.078 -740.087 PRESSAVG: 46500 -4.8774 -55.6571 37.9827 -55.6571 -5.31092 -29.5102 37.9827 -29.5102 -5.25964 GPRESSAVG: 46500 -4.01189 -52.6482 36.3323 -54.6608 -3.23131 -30.1842 40.2544 -28.4237 -6.43354 TIMING: 46500 CPU: 399.36, 0.00861075/step Wall: 399.36, 0.00861075/step, 0.127965 hours remaining, 3784.351562 MB of memory in use. ENERGY: 46500 1835.7423 10157.4971 6924.3713 85.6134 -67622.3054 -665.1826 0.0000 0.0000 21928.0871 -27356.1769 309.9247 -49284.2640 -27167.6124 309.6884 -560.8648 -541.6101 311152.8377 -5.1493 -4.5589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 401.094 LDB: ============== END OF LOAD BALANCING =============== 401.094 LDB: =============== DONE WITH MIGRATION ================ 401.095 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 401.44 LDB: Largest compute 111 load 0.039499 is 13.2% of average load 0.298855 LDB: Average compute 0.010187 is 3.4% of average load 0.298855 LDB: TIME 401.443 LOAD: AVG 0.298855 MAX 0.331871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.35 MB LDB: TIME 401.446 LOAD: AVG 0.298855 MAX 0.331871 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3784.35 MB LDB: TIME 401.449 LOAD: AVG 0.298855 MAX 0.315233 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3784.35 MB LDB: ============== END OF LOAD BALANCING =============== 401.452 LDB: =============== DONE WITH MIGRATION ================ 401.454 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 -607.994 -46.5115 -165.955 -46.5115 -461.45 273.838 -165.955 273.838 -352.111 GPRESSURE: 47000 -501.021 -75.9823 -339.037 -66.5018 -497.446 244.367 -111.624 138.698 -372.372 PRESSAVG: 47000 -14.4969 -16.8147 20.4952 -16.8147 21.7519 -11.2129 20.4952 -11.2129 -6.59837 GPRESSAVG: 47000 -15.3546 -14.3965 21.1893 -18.0729 21.0926 -13.4874 20.2344 -13.7427 -6.73191 TIMING: 47000 CPU: 403.662, 0.00860322/step Wall: 403.662, 0.00860322/step, 0.126659 hours remaining, 3784.351562 MB of memory in use. ENERGY: 47000 1867.8099 10378.5227 6873.9810 96.0182 -67586.4970 -736.5582 0.0000 0.0000 21856.4635 -27250.2599 308.9124 -49106.7234 -27172.8070 309.9014 -473.8516 -456.9462 310224.7864 0.2189 -0.3313 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 -188.426 59.8341 180.277 59.8341 -362.533 -419.998 180.277 -419.998 -637.51 GPRESSURE: 47500 -220.514 215.037 71.8598 59.1759 -311.496 -384.378 120.552 -645.758 -641.995 PRESSAVG: 47500 19.9741 -22.4669 -83.2416 -22.4669 -1.97464 -16.3355 -83.2416 -16.3355 -5.26326 GPRESSAVG: 47500 21.765 -19.8727 -81.3848 -22.5872 -1.47618 -18.3412 -85.5266 -16.1671 -4.79392 TIMING: 47500 CPU: 408.068, 0.00881097/step Wall: 408.068, 0.00881097/step, 0.128493 hours remaining, 3784.351562 MB of memory in use. ENERGY: 47500 1858.9181 10418.5137 6918.8163 91.5143 -68017.6400 -518.3893 0.0000 0.0000 21947.6230 -27300.6439 310.2009 -49248.2669 -27061.7065 308.6338 -396.1561 -391.3350 310558.7636 4.2454 5.1650 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 492.916 -12.2118 9.9273 -12.2118 -85.5741 -164.42 9.9273 -164.42 -532.922 GPRESSURE: 48000 412.538 -50.7615 -71.9647 14.2285 -124.355 -126.498 70.8262 -9.75576 -349.948 PRESSAVG: 48000 -3.00565 -31.968 -38.7998 -31.968 -13.4198 -2.79434 -38.7998 -2.79434 -1.11689 GPRESSAVG: 48000 -3.36744 -33.3036 -37.7458 -33.5004 -13.2326 -4.25344 -38.7698 -2.99097 -0.265354 TIMING: 48000 CPU: 412.352, 0.00856917/step Wall: 412.352, 0.00856917/step, 0.123777 hours remaining, 3784.351562 MB of memory in use. ENERGY: 48000 1886.8157 10323.7381 6922.1100 108.3338 -67632.0226 -683.0222 0.0000 0.0000 21908.9967 -27165.0504 309.6549 -49074.0472 -27037.7148 310.9641 -41.8600 -20.5881 310220.0071 -5.8474 -5.6218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 414.95 LDB: ============== END OF LOAD BALANCING =============== 414.951 LDB: =============== DONE WITH MIGRATION ================ 414.952 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 415.299 LDB: Largest compute 119 load 0.039474 is 13.2% of average load 0.298851 LDB: Average compute 0.010223 is 3.4% of average load 0.298851 LDB: TIME 415.302 LOAD: AVG 0.298851 MAX 0.334297 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.35 MB LDB: TIME 415.304 LOAD: AVG 0.298851 MAX 0.334297 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3784.35 MB LDB: TIME 415.31 LOAD: AVG 0.298851 MAX 0.315254 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3784.35 MB LDB: ============== END OF LOAD BALANCING =============== 415.313 LDB: =============== DONE WITH MIGRATION ================ 415.315 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 283.498 -138.229 127.232 -138.229 316.836 -162.223 127.232 -162.223 86.1529 GPRESSURE: 48500 479.751 -132.756 110.58 -142.227 127.969 -30.9432 -17.7127 -279.735 107.986 PRESSAVG: 48500 14.4513 -21.1919 38.9143 -21.1919 9.60003 -49.9575 38.9143 -49.9575 -16.2775 GPRESSAVG: 48500 14.6977 -19.4985 38.9928 -19.4923 8.35834 -48.5074 38.3154 -51.1601 -17.0322 TIMING: 48500 CPU: 416.68, 0.00865635/step Wall: 416.68, 0.00865635/step, 0.123834 hours remaining, 3784.351562 MB of memory in use. ENERGY: 48500 1826.1071 10206.4060 6855.3008 84.4918 -67529.1877 -857.5872 0.0000 0.0000 21764.6673 -27649.8018 307.6150 -49414.4691 -27500.5691 309.7167 228.8290 238.5688 309997.4590 2.5913 2.0079 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 -922.169 -17.2208 245.442 -17.2208 -970.526 -518.088 245.442 -518.088 -1371.78 GPRESSURE: 49000 -942.316 -198.455 254.723 6.06596 -901.954 -498.521 187.342 -575.002 -1346.31 PRESSAVG: 49000 -9.21829 -46.029 33.4127 -46.029 -10.9421 -103.345 33.4127 -103.345 18.2877 GPRESSAVG: 49000 -8.32695 -45.9184 32.5134 -43.4477 -10.4524 -102.773 34.5211 -104.173 17.7531 TIMING: 49000 CPU: 420.944, 0.00852706/step Wall: 420.944, 0.00852706/step, 0.1208 hours remaining, 3784.351562 MB of memory in use. ENERGY: 49000 1901.1492 10227.7797 6883.3764 80.5651 -67404.3169 -921.4069 0.0000 0.0000 21959.0237 -27273.8296 310.3620 -49232.8533 -27032.6964 308.7735 -1088.1576 -1063.5269 311440.1467 -0.6242 -0.3421 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 331.153 -201.086 -451.146 -201.086 62.9132 201.03 -451.146 201.03 305.682 GPRESSURE: 49500 344.05 -144.46 -389.253 7.36546 168.918 325.598 -447.388 300.442 299.008 PRESSAVG: 49500 -10.323 -55.8741 -25.3502 -55.8741 -0.431674 -30.9913 -25.3502 -30.9913 4.49743 GPRESSAVG: 49500 -9.96379 -55.1155 -26.228 -54.1246 -0.202499 -29.7635 -24.651 -32.0575 4.90477 TIMING: 49500 CPU: 425.237, 0.00858706/step Wall: 425.237, 0.00858706/step, 0.120457 hours remaining, 3790.351562 MB of memory in use. ENERGY: 49500 1874.4476 10336.8280 6935.1587 75.0161 -67533.4882 -572.4960 0.0000 0.0000 22061.3664 -26823.1674 311.8085 -48884.5338 -26492.2161 309.8149 233.2495 270.6590 312114.2646 -2.0858 -1.7538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 428.662 LDB: ============== END OF LOAD BALANCING =============== 428.662 LDB: =============== DONE WITH MIGRATION ================ 428.663 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 429.001 LDB: Largest compute 145 load 0.039982 is 13.4% of average load 0.298359 LDB: Average compute 0.010221 is 3.4% of average load 0.298359 LDB: TIME 429.004 LOAD: AVG 0.298359 MAX 0.331937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.35 MB LDB: TIME 429.006 LOAD: AVG 0.298359 MAX 0.331937 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3790.35 MB LDB: TIME 429.011 LOAD: AVG 0.298359 MAX 0.314734 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3790.35 MB LDB: ============== END OF LOAD BALANCING =============== 429.014 LDB: =============== DONE WITH MIGRATION ================ 429.016 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 -364.958 -11.2942 226.099 -11.2942 -368.237 -446.423 226.099 -446.423 886.102 GPRESSURE: 50000 -263.225 -146.316 274.388 19.9302 -223.711 -397.908 96.0005 -327.373 723.062 PRESSAVG: 50000 0.145978 -45.8574 37.0885 -45.8574 5.235 -4.30189 37.0885 -4.30189 -4.60206 GPRESSAVG: 50000 1.03239 -43.8134 38.8361 -44.8356 7.07598 -3.8578 35.6568 -2.641 -6.153 TIMING: 50000 CPU: 429.516, 0.00855762/step Wall: 429.516, 0.00855762/step, 0.118856 hours remaining, 3790.351562 MB of memory 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 1842.9645 10460.2426 6969.4112 82.8760 -67539.6536 -642.4105 0.0000 0.0000 21913.3719 -26913.1979 309.7168 -48826.5697 -26875.2317 311.8868 50.9691 78.7087 312184.8946 0.2596 0.6518 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 -495.953 -194.658 -398.218 -194.658 -413.104 -248.942 -398.218 -248.942 -346.962 GPRESSURE: 50500 -404.412 -159.735 -400.716 -192.533 -508.947 -184.192 -469.608 -201.194 -271.89 PRESSAVG: 50500 1.79905 -75.0996 63.2867 -75.0996 16.5182 -17.7976 63.2867 -17.7976 -7.55273 GPRESSAVG: 50500 1.94095 -73.3005 63.8492 -73.0109 17.2344 -17.0024 64.3032 -20.1162 -7.0632 TIMING: 50500 CPU: 433.8, 0.00856749/step Wall: 433.8, 0.00856749/step, 0.117803 hours remaining, 3790.351562 MB of memory in use. ENERGY: 50500 1901.9615 10260.5583 6953.2787 87.5731 -67392.5193 -873.2460 0.0000 0.0000 21836.4258 -27225.9680 308.6292 -49062.3938 -27170.3053 310.7107 -418.6731 -395.0833 311709.0457 3.5882 4.0374 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 -131.592 253.962 145.822 253.962 57.4513 -279.684 145.822 -279.684 -395.684 GPRESSURE: 51000 -66.6892 353.078 164.108 217.332 58.0357 -272.522 5.39075 -434.566 -417.807 PRESSAVG: 51000 5.2279 21.4139 41.8435 21.4139 -2.59659 -92.7925 41.8435 -92.7925 5.6021 GPRESSAVG: 51000 6.23761 21.358 43.4541 22.9892 -0.622817 -93.7986 41.1886 -93.1491 5.39939 TIMING: 51000 CPU: 438.093, 0.00858529/step Wall: 438.093, 0.00858529/step, 0.116855 hours remaining, 3790.351562 MB of memory in use. ENERGY: 51000 1881.6506 10503.9538 6862.1884 97.7948 -68036.4056 -506.9730 0.0000 0.0000 21963.8278 -27233.9632 310.4299 -49197.7909 -27111.0361 310.2356 -156.6083 -142.1534 309383.2670 2.7445 3.6714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 442.405 LDB: ============== END OF LOAD BALANCING =============== 442.406 LDB: =============== DONE WITH MIGRATION ================ 442.407 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 442.749 LDB: Largest compute 784 load 0.037571 is 12.6% of average load 0.299297 LDB: Average compute 0.010228 is 3.4% of average load 0.299297 LDB: TIME 442.751 LOAD: AVG 0.299297 MAX 0.327321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.35 MB LDB: TIME 442.754 LOAD: AVG 0.299297 MAX 0.327321 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3790.35 MB LDB: TIME 442.759 LOAD: AVG 0.299297 MAX 0.315501 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3790.35 MB LDB: ============== END OF LOAD BALANCING =============== 442.762 LDB: =============== DONE WITH MIGRATION ================ 442.764 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 260.653 -223.86 -292.538 -223.86 122.909 12.4982 -292.538 12.4982 -162.764 GPRESSURE: 51500 280.037 -244.143 -291.976 -94.2543 250.644 85.8336 -77.2715 -9.47341 -234.802 PRESSAVG: 51500 -18.6419 -67.8033 35.2023 -67.8033 1.69505 -33.3454 35.2023 -33.3454 -1.69546 GPRESSAVG: 51500 -19.4894 -68.7292 35.7304 -64.7351 1.9471 -34.5893 38.0169 -34.6416 -1.5922 TIMING: 51500 CPU: 442.572, 0.00895926/step Wall: 442.572, 0.00895926/step, 0.120701 hours remaining, 3790.351562 MB of memory in use. ENERGY: 51500 1817.6623 10333.0816 6878.4904 92.0116 -67738.9995 -624.1847 0.0000 0.0000 21990.5946 -27251.3437 310.8082 -49241.9383 -27071.3376 310.8219 73.5993 98.6263 309817.0173 -6.2141 -6.3782 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 -390.122 -215.364 216.115 -215.364 -262.222 237.728 216.115 237.728 -542.14 GPRESSURE: 52000 -279.619 -289.566 356.235 -198.271 -349.11 468.108 75.6275 -99.6631 -620.024 PRESSAVG: 52000 -15.2802 -49.6897 32.6364 -49.6897 -1.65314 -52.4964 32.6364 -52.4964 2.19221 GPRESSAVG: 52000 -14.9828 -51.4819 32.2701 -50.16 -0.874484 -50.881 31.6815 -53.0911 2.27968 TIMING: 52000 CPU: 446.844, 0.00854328/step Wall: 446.844, 0.00854328/step, 0.11391 hours remaining, 3790.351562 MB of memory in use. ENERGY: 52000 1869.7624 10239.5708 6877.8109 89.5242 -67650.5961 -702.6289 0.0000 0.0000 21820.0538 -27456.5028 308.3978 -49276.5566 -27376.5405 310.9933 -398.1616 -416.2511 310401.4728 -4.9137 -4.5259 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 296.467 -112.794 79.6298 -112.794 625.528 -6.24861 79.6298 -6.24861 584.064 GPRESSURE: 52500 470.141 -55.9754 -67.5613 118.881 704.635 14.3544 294.292 206.018 395.853 PRESSAVG: 52500 1.1184 -102.412 53.4832 -102.412 11.3313 15.9374 53.4832 15.9374 7.29119 GPRESSAVG: 52500 1.04668 -101.751 52.9559 -100.595 12.5055 18.673 54.1224 14.477 6.86551 TIMING: 52500 CPU: 451.161, 0.00863431/step Wall: 451.161, 0.00863431/step, 0.113925 hours remaining, 3790.351562 MB of memory in use. ENERGY: 52500 1824.7155 10298.0678 6886.5154 89.9887 -67811.5884 -497.7972 0.0000 0.0000 21899.2379 -27310.8603 309.5170 -49210.0983 -27072.1623 309.0192 502.0195 523.5432 310454.3319 6.5803 6.8059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 456.346 LDB: ============== END OF LOAD BALANCING =============== 456.346 LDB: =============== DONE WITH MIGRATION ================ 456.347 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 456.691 LDB: Largest compute 2899 load 0.039166 is 13.0% of average load 0.300236 LDB: Average compute 0.010260 is 3.4% of average load 0.300236 LDB: TIME 456.694 LOAD: AVG 0.300236 MAX 0.33326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.35 MB LDB: TIME 456.697 LOAD: AVG 0.300236 MAX 0.33326 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3790.35 MB LDB: TIME 456.702 LOAD: AVG 0.300236 MAX 0.316688 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3790.35 MB LDB: ============== END OF LOAD BALANCING =============== 456.705 LDB: =============== DONE WITH MIGRATION ================ 456.707 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 53000 TO 310 KELVIN. PRESSURE: 53000 727.15 357.649 -305.989 357.649 -25.2413 209.068 -305.989 209.068 9.84695 GPRESSURE: 53000 600.177 328.837 -100.056 318.282 214.287 324.844 -140.257 32.4478 15.9771 PRESSAVG: 53000 10.1473 -59.3902 41.8802 -59.3902 -5.12725 103.068 41.8802 103.068 2.76065 GPRESSAVG: 53000 8.68683 -59.9934 43.0136 -60.0054 -4.07646 102.474 40.863 105.96 2.01202 TIMING: 53000 CPU: 455.495, 0.00866765/step Wall: 455.495, 0.00866765/step, 0.113161 hours remaining, 3796.351562 MB of memory in use. ENERGY: 53000 1862.4340 10466.9189 6922.6960 88.4821 -67517.5155 -727.6853 0.0000 0.0000 22178.3208 -26726.3490 313.4615 -48904.6698 -26437.6217 310.2422 237.2519 276.8137 309719.8856 2.5936 2.2075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 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 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 317.795 -466.891 -186.517 -466.891 -1.14646 429.877 -186.517 429.877 341.279 GPRESSURE: 53500 162.812 -431.491 -165.254 -388.414 104.097 514.97 94.8833 423.597 457.524 PRESSAVG: 53500 -0.872087 -75.7686 29.6392 -75.7686 -8.20532 -16.8182 29.6392 -16.8182 3.2896 GPRESSAVG: 53500 -2.29286 -74.5152 29.6148 -74.6193 -7.60466 -15.5031 27.8787 -16.6539 2.91595 TIMING: 53500 CPU: 459.756, 0.0085217/step Wall: 459.756, 0.0085217/step, 0.110072 hours remaining, 3802.351562 MB of memory in use. ENERGY: 53500 1810.9467 10409.4147 6955.3658 76.2563 -67449.3053 -708.7955 0.0000 0.0000 21994.2259 -26911.8914 310.8595 -48906.1172 -26739.8478 312.1787 219.3091 241.4776 311293.9672 -1.9293 -2.3272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53500 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 REASSIGNING VELOCITIES AT STEP 54000 TO 310 KELVIN. PRESSURE: 54000 -231.446 -87.007 -35.9378 -87.007 1241.57 -231.222 -35.9378 -231.222 1083.57 GPRESSURE: 54000 -172.054 -5.32742 19.5901 49.4484 1248.58 -110.602 -12.9689 -277.955 1006.91 PRESSAVG: 54000 -0.335607 -80.5404 45.9748 -80.5404 19.1065 -15.4459 45.9748 -15.4459 4.99342 GPRESSAVG: 54000 -0.250289 -83.9462 46.6783 -78.3083 19.4667 -17.4926 45.6669 -14.6652 5.43498 TIMING: 54000 CPU: 464.033, 0.00855511/step Wall: 464.033, 0.00855511/step, 0.109315 hours remaining, 3802.351562 MB of memory in use. ENERGY: 54000 1847.8844 10331.5478 6882.9750 81.1681 -67669.3889 -598.7059 0.0000 0.0000 21663.3169 -27461.2026 306.1826 -49124.5195 -27479.2301 310.8797 697.8982 694.4799 310075.0259 7.9214 8.2171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 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 -408.519 86.8027 199.462 86.8027 -268.674 -118.329 199.462 -118.329 -38.1014 GPRESSURE: 54500 -291.335 -33.4006 235.929 -117.659 -218.005 -64.1505 42.0381 -113.242 -90.7184 PRESSAVG: 54500 2.34486 -1.01789 -11.7034 -1.01789 -0.845437 -73.3605 -11.7034 -73.3605 -0.458973 GPRESSAVG: 54500 4.84731 -0.888826 -12.2661 -1.33936 -1.50211 -73.5989 -8.26598 -73.5541 -2.08299 TIMING: 54500 CPU: 468.315, 0.00856441/step Wall: 468.315, 0.00856441/step, 0.108245 hours remaining, 3802.351562 MB of memory in use. ENERGY: 54500 1837.2757 10156.1177 6933.1687 82.6669 -67643.9283 -651.3581 0.0000 0.0000 21820.5795 -27465.4778 308.4053 -49286.0573 -27354.8428 308.6695 -238.4313 -200.0193 311385.4328 0.3468 0.4207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 470.047 LDB: ============== END OF LOAD BALANCING =============== 470.047 LDB: =============== DONE WITH MIGRATION ================ 470.049 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 470.39 LDB: Largest compute 2920 load 0.039118 is 13.1% of average load 0.298508 LDB: Average compute 0.010202 is 3.4% of average load 0.298508 LDB: TIME 470.394 LOAD: AVG 0.298508 MAX 0.329227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.35 MB LDB: TIME 470.395 LOAD: AVG 0.298508 MAX 0.329227 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3802.35 MB LDB: TIME 470.4 LOAD: AVG 0.298508 MAX 0.314706 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3802.35 MB LDB: ============== END OF LOAD BALANCING =============== 470.403 LDB: =============== DONE WITH MIGRATION ================ 470.406 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 -420.453 -129.992 -47.5307 -129.992 128.16 -38.6222 -47.5307 -38.6222 540.176 GPRESSURE: 55000 -460.413 -88.1722 61.4764 39.7797 99.4098 -143.584 0.826432 -210.322 678.756 PRESSAVG: 55000 -1.54924 -23.3572 31.5123 -23.3572 -6.67026 -9.28341 31.5123 -9.28341 0.69558 GPRESSAVG: 55000 1.04234 -23.3296 31.8004 -24.3913 -7.51466 -12.4897 33.6269 -9.65173 1.12259 TIMING: 55000 CPU: 472.613, 0.00859504/step Wall: 472.613, 0.00859504/step, 0.107438 hours remaining, 3802.351562 MB of memory 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 1818.1540 10378.2812 6896.5200 79.0523 -67901.2410 -642.8430 0.0000 0.0000 21961.8671 -27410.2095 310.4022 -49372.0765 -27167.3590 308.6820 82.6278 105.9176 309216.2603 -2.5080 -1.7832 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 -969.151 216.041 -279.887 216.041 103.762 -218.309 -279.887 -218.309 18.9661 GPRESSURE: 55500 -756.28 345.002 -102.573 73.9417 118.422 -235.724 -184.388 -378.471 -109.059 PRESSAVG: 55500 -14.3039 18.6977 20.1059 18.6977 -5.86404 -10.5197 20.1059 -10.5197 1.40188 GPRESSAVG: 55500 -15.7172 19.8593 20.7716 18.442 -5.23269 -9.6098 21.0274 -10.5722 1.06278 TIMING: 55500 CPU: 476.943, 0.00866003/step Wall: 476.943, 0.00866003/step, 0.107048 hours remaining, 3802.351562 MB of memory in use. ENERGY: 55500 1840.9581 10316.3462 6871.8540 89.0184 -67605.6478 -609.8321 0.0000 0.0000 21904.5861 -27192.7171 309.5926 -49097.3032 -27028.2504 309.8140 -282.1411 -248.9725 312055.8252 -6.2554 -6.6290 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 REASSIGNING VELOCITIES AT STEP 56000 TO 310 KELVIN. PRESSURE: 56000 489.532 210.899 180.579 210.899 668.579 -172.004 180.579 -172.004 69.6152 GPRESSURE: 56000 595.025 156.078 273.481 175.832 590.811 27.5079 190.242 -85.2999 100.25 PRESSAVG: 56000 2.04911 -47.423 -11.4369 -47.423 -3.1929 -2.66127 -11.4369 -2.66127 9.11255 GPRESSAVG: 56000 2.7721 -47.1029 -10.8666 -49.3744 -3.30005 -1.68988 -12.9029 -1.59193 8.19235 TIMING: 56000 CPU: 481.229, 0.00857219/step Wall: 481.229, 0.00857219/step, 0.104771 hours remaining, 3802.351562 MB of memory in use. ENERGY: 56000 1926.2152 10197.1520 6860.4311 90.3596 -67947.8806 -416.8644 0.0000 0.0000 22232.5245 -27058.0627 314.2276 -49290.5872 -26779.7455 309.2869 409.2423 428.6954 309857.8134 2.6563 2.5548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 483.814 LDB: ============== END OF LOAD BALANCING =============== 483.815 LDB: =============== DONE WITH MIGRATION ================ 483.816 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 484.158 LDB: Largest compute 2899 load 0.038002 is 12.7% of average load 0.299409 LDB: Average compute 0.010215 is 3.4% of average load 0.299409 LDB: TIME 484.161 LOAD: AVG 0.299409 MAX 0.325108 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.35 MB LDB: TIME 484.163 LOAD: AVG 0.299409 MAX 0.325108 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3802.35 MB LDB: TIME 484.167 LOAD: AVG 0.299409 MAX 0.315631 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3802.35 MB LDB: ============== END OF LOAD BALANCING =============== 484.169 LDB: =============== DONE WITH MIGRATION ================ 484.171 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 -927.085 74.0571 -454.537 74.0571 -259.416 -156.417 -454.537 -156.417 273.748 GPRESSURE: 56500 -761.527 79.1923 -410.973 61.6621 -107.161 -126.909 -327.348 -60.7342 111.445 PRESSAVG: 56500 -3.61666 -9.14183 -5.32712 -9.14183 7.58695 0.472319 -5.32712 0.472319 -2.99184 GPRESSAVG: 56500 -3.40356 -8.01334 -4.54365 -10.8588 9.04184 0.367314 -4.00643 -0.736355 -4.31117 TIMING: 56500 CPU: 485.529, 0.00859972/step Wall: 485.529, 0.00859972/step, 0.103913 hours remaining, 3802.351562 MB of memory in use. ENERGY: 56500 1901.7788 10199.1636 6926.0971 95.8400 -67319.3711 -708.2719 0.0000 0.0000 22023.2470 -26881.5165 311.2697 -48904.7635 -26645.5401 310.7764 -304.2510 -252.4143 312394.1453 0.3262 0.4424 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 -342.941 207.953 294.69 207.953 -529.694 -137.427 294.69 -137.427 -416.868 GPRESSURE: 57000 -342.495 204.854 159.619 336.681 -452.657 -3.57701 398.256 -108.605 -440.322 PRESSAVG: 57000 11.4869 -9.44197 -3.23234 -9.44197 1.01618 5.14811 -3.23234 5.14811 7.25161 GPRESSAVG: 57000 10.8192 -11.0933 -4.67339 -11.8317 1.47382 6.50574 0.310315 4.26248 7.92532 TIMING: 57000 CPU: 489.792, 0.00852639/step Wall: 489.792, 0.00852639/step, 0.101843 hours remaining, 3802.351562 MB of memory in use. ENERGY: 57000 1860.3465 10299.5939 6890.6684 89.4572 -67640.1759 -633.2931 0.0000 0.0000 21965.9524 -27167.4506 310.4599 -49133.4030 -27024.2966 311.7801 -429.8343 -411.8249 310701.6295 6.5849 6.7395 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 482.952 -106.286 82.3793 -106.286 253.725 -412.911 82.3793 -412.911 661.585 GPRESSURE: 57500 600.396 -177.79 133.183 -197.394 223.237 -444.236 97.784 -273.304 576.44 PRESSAVG: 57500 -7.67222 -29.7379 -22.1678 -29.7379 8.72912 -12.5523 -22.1678 -12.5523 8.2723 GPRESSAVG: 57500 -5.81958 -30.0567 -22.3341 -28.7872 9.13587 -14.5624 -23.4735 -11.0968 8.57885 TIMING: 57500 CPU: 494.053, 0.00852262/step Wall: 494.053, 0.00852262/step, 0.100614 hours remaining, 3802.351562 MB of memory in use. ENERGY: 57500 1828.4970 10251.3600 6905.8580 89.0506 -67795.5202 -553.8110 0.0000 0.0000 21883.7571 -27390.8086 309.2982 -49274.5657 -27266.8575 309.1822 466.0874 466.6908 311145.1031 3.1097 3.9650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 497.486 LDB: ============== END OF LOAD BALANCING =============== 497.486 LDB: =============== DONE WITH MIGRATION ================ 497.487 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 497.83 LDB: Largest compute 754 load 0.038249 is 12.7% of average load 0.300411 LDB: Average compute 0.010237 is 3.4% of average load 0.300411 LDB: TIME 497.834 LOAD: AVG 0.300411 MAX 0.330211 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.35 MB LDB: TIME 497.836 LOAD: AVG 0.300411 MAX 0.330211 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3802.35 MB LDB: TIME 497.84 LOAD: AVG 0.300411 MAX 0.316844 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3802.35 MB LDB: ============== END OF LOAD BALANCING =============== 497.843 LDB: =============== DONE WITH MIGRATION ================ 497.846 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 499.886 -144.498 -43.1485 -144.498 -282.298 239.81 -43.1485 239.81 149.6 GPRESSURE: 58000 501.578 63.0669 -178.501 -203.935 -152.957 90.0063 16.8952 126.538 108.889 PRESSAVG: 58000 5.26929 9.81604 27.5804 9.81604 -14.1988 -23.7099 27.5804 -23.7099 16.005 GPRESSAVG: 58000 7.77492 11.8071 25.0443 8.01662 -13.7053 -22.5062 27.1088 -22.9303 14.7379 TIMING: 58000 CPU: 498.361, 0.00861521/step Wall: 498.361, 0.00861521/step, 0.100511 hours remaining, 3802.351562 MB of memory in use. ENERGY: 58000 1906.8857 10423.1895 6915.1001 90.6968 -67585.6871 -791.7525 0.0000 0.0000 21963.0998 -27078.4676 310.4196 -49041.5674 -26808.7266 309.5534 122.3961 152.5032 310994.8461 2.3585 2.9358 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 -655.618 185.015 -1.43826 185.015 169.035 -150.774 -1.43826 -150.774 170.345 GPRESSURE: 58500 -626.914 208.723 102.921 197.305 182.185 -226.882 69.7062 -186.067 117.065 PRESSAVG: 58500 -2.70841 -69.9802 -51.3486 -69.9802 -14.5648 0.0812255 -51.3486 0.0812256 -3.58445 GPRESSAVG: 58500 -3.00502 -71.0774 -51.0368 -68.4246 -14.9759 -0.726171 -53.3596 2.21346 -2.84289 TIMING: 58500 CPU: 502.685, 0.00864727/step Wall: 502.685, 0.00864727/step, 0.0996839 hours remaining, 3802.351562 MB of memory in use. ENERGY: 58500 1903.2418 10431.5982 6870.8939 76.6348 -67666.8735 -664.2498 0.0000 0.0000 21985.6514 -27063.1032 310.7383 -49048.7546 -26899.1878 310.4794 -105.4126 -109.2213 311782.6426 -6.9525 -6.9413 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 -775.155 -48.8221 110.801 -48.8221 -802.747 -127.437 110.801 -127.437 -710.508 GPRESSURE: 59000 -781.509 -164.862 95.3801 -58.9867 -637.31 -128.354 -101.418 85.8993 -800.995 PRESSAVG: 59000 -3.105 -45.7049 -60.1583 -45.7049 -22.216 -1.80164 -60.1583 -1.80164 3.6984 GPRESSAVG: 59000 -1.04119 -45.0783 -61.1688 -44.2421 -18.9817 -4.95174 -61.6422 -3.05218 1.95276 TIMING: 59000 CPU: 506.972, 0.00857479/step Wall: 506.972, 0.00857479/step, 0.0976573 hours remaining, 3802.351562 MB of memory in use. ENERGY: 59000 1948.6115 10452.7117 6857.5685 89.9682 -67690.6343 -644.0127 0.0000 0.0000 21973.4623 -27012.3249 310.5661 -48985.7872 -26834.7223 310.8557 -762.8033 -739.9382 312812.0113 -7.2075 -6.0234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 511.323 LDB: ============== END OF LOAD BALANCING =============== 511.323 LDB: =============== DONE WITH MIGRATION ================ 511.324 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 511.665 LDB: Largest compute 2920 load 0.038774 is 13.0% of average load 0.297491 LDB: Average compute 0.010162 is 3.4% of average load 0.297491 LDB: TIME 511.667 LOAD: AVG 0.297491 MAX 0.333855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.35 MB LDB: TIME 511.67 LOAD: AVG 0.297491 MAX 0.333855 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3802.35 MB LDB: TIME 511.675 LOAD: AVG 0.297491 MAX 0.313824 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3802.35 MB LDB: ============== END OF LOAD BALANCING =============== 511.677 LDB: =============== DONE WITH MIGRATION ================ 511.679 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 -328.896 226.129 89.7088 226.129 -366.362 294.983 89.7089 294.983 184.454 GPRESSURE: 59500 -256.225 185.175 211.796 152.52 -280.564 243.686 80.6401 316.858 132.716 PRESSAVG: 59500 1.11471 -36.3334 -65.289 -36.3334 -0.663131 18.0557 -65.289 18.0557 -1.85321 GPRESSAVG: 59500 -0.135878 -36.9392 -65.1422 -38.7546 -2.42952 17.1776 -63.9463 18.1538 -1.72409 TIMING: 59500 CPU: 511.317, 0.0086901/step Wall: 511.317, 0.0086901/step, 0.0977636 hours remaining, 3802.351562 MB of memory in use. ENERGY: 59500 1862.6152 10372.6653 6892.6826 90.4645 -67735.6869 -552.6635 0.0000 0.0000 21965.8411 -27104.0818 310.4583 -49069.9229 -26907.0228 310.7147 -170.2678 -134.6907 311163.2391 -0.4672 -1.4298 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 624.696 19.2086 146.702 19.2086 820.038 62.1904 146.702 62.1904 693.64 GPRESSURE: 60000 718.772 72.1816 104.025 -167.827 846.003 36.2686 90.1162 223.667 700.953 PRESSAVG: 60000 -0.32889 6.46713 -31.6748 6.46713 -16.7188 30.7911 -31.6748 30.7911 3.75113 GPRESSAVG: 60000 -2.51466 5.65949 -31.5251 5.58643 -16.5998 29.4668 -29.7078 32.3784 2.48451 TIMING: 60000 CPU: 515.595, 0.00855611/step Wall: 515.595, 0.00855611/step, 0.0950679 hours remaining, 3808.351562 MB of memory 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 1799.7222 10239.9846 6919.3285 93.9057 -67967.7348 -334.3150 0.0000 0.0000 21947.1151 -27301.9938 310.1937 -49249.1089 -27109.5200 309.8011 712.7911 755.2427 310360.4806 -4.4322 -5.5433 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 -966.352 96.4638 132.753 96.4638 -978.687 205.293 132.753 205.293 -847.407 GPRESSURE: 60500 -1090.17 133.106 263.774 155.335 -925.409 200.319 262.572 281.078 -794.851 PRESSAVG: 60500 -10.2628 -24.8948 -19.652 -24.8948 15.7315 18.1334 -19.652 18.1334 7.20972 GPRESSAVG: 60500 -9.0118 -25.0657 -19.7959 -25.4047 15.1941 17.6899 -20.5431 17.0299 7.8848 TIMING: 60500 CPU: 519.853, 0.00851549/step Wall: 519.853, 0.00851549/step, 0.0934339 hours remaining, 3808.351562 MB of memory in use. ENERGY: 60500 1844.4705 10190.6321 6864.7254 86.3409 -67505.9312 -840.0077 0.0000 0.0000 21994.0907 -27365.6793 310.8576 -49359.7700 -27162.2770 309.3503 -930.8153 -936.8089 311079.0845 4.2261 4.6890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 524.972 LDB: ============== END OF LOAD BALANCING =============== 524.972 LDB: =============== DONE WITH MIGRATION ================ 524.973 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 525.312 LDB: Largest compute 119 load 0.039195 is 13.1% of average load 0.299072 LDB: Average compute 0.010233 is 3.4% of average load 0.299072 LDB: TIME 525.315 LOAD: AVG 0.299072 MAX 0.323133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.35 MB LDB: TIME 525.318 LOAD: AVG 0.299072 MAX 0.323133 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3808.35 MB LDB: TIME 525.321 LOAD: AVG 0.299072 MAX 0.315452 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3808.35 MB LDB: ============== END OF LOAD BALANCING =============== 525.323 LDB: =============== DONE WITH MIGRATION ================ 525.326 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 61000 TO 310 KELVIN. PRESSURE: 61000 167.968 -37.7901 -97.452 -37.7901 -287.924 -317.245 -97.452 -317.245 -314.542 GPRESSURE: 61000 339.816 -4.35836 -118.55 -135.585 -346.363 -432.539 -52.4407 -192.411 -329.651 PRESSAVG: 61000 -12.928 -21.9108 -0.121108 -21.9108 1.44795 61.8562 -0.121107 61.8562 5.19753 GPRESSAVG: 61000 -14.0317 -23.539 0.27719 -21.9859 2.01094 62.8749 -0.210757 60.5937 5.27767 TIMING: 61000 CPU: 524.111, 0.00851644/step Wall: 524.111, 0.00851644/step, 0.0922614 hours remaining, 3814.351562 MB of memory in use. ENERGY: 61000 1853.7341 10252.7433 6840.7841 83.0990 -67718.2690 -706.1114 0.0000 0.0000 21826.5995 -27567.4202 308.4903 -49394.0198 -27432.7887 308.9829 -144.8328 -112.0658 311591.7374 -2.0942 -2.2477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 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 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 -26.0626 31.7438 108.664 31.7438 257.774 165.987 108.664 165.987 -235.201 GPRESSURE: 61500 44.4947 -39.1114 193.587 -52.8312 238.869 304.874 -53.6103 56.9751 -248.558 PRESSAVG: 61500 2.10169 3.57125 5.68597 3.57125 -12.3141 -15.4684 5.68597 -15.4684 16.3164 GPRESSAVG: 61500 2.20437 1.96061 5.70157 2.06346 -11.7236 -16.3341 5.9651 -14.5833 17.5215 TIMING: 61500 CPU: 528.377, 0.00853148/step Wall: 528.377, 0.00853148/step, 0.0912394 hours remaining, 3814.351562 MB of memory in use. ENERGY: 61500 1850.9471 10308.7282 6901.3392 77.8265 -67900.8721 -517.3567 0.0000 0.0000 21789.6963 -27489.6915 307.9688 -49279.3878 -27333.7483 308.5061 -1.1633 11.6020 311677.5615 2.0346 2.6674 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 448.68 -75.7976 91.8145 -75.7976 -338.62 156.251 91.8145 156.251 187.658 GPRESSURE: 62000 535.988 52.6074 -31.6935 -39.2358 -452.725 331.018 132.189 133.212 273.994 PRESSAVG: 62000 -0.397298 71.4452 -4.02498 71.4452 -3.55028 8.46733 -4.02498 8.46733 6.92628 GPRESSAVG: 62000 -2.76281 72.7563 -4.5009 69.5923 -3.57849 7.92705 -5.58694 7.50051 7.13043 TIMING: 62000 CPU: 532.723, 0.00869223/step Wall: 532.723, 0.00869223/step, 0.0917514 hours remaining, 3814.351562 MB of memory in use. ENERGY: 62000 1830.1213 10309.4130 6875.0708 90.9882 -67987.4521 -529.7616 0.0000 0.0000 21969.7382 -27441.8823 310.5134 -49411.6204 -27286.8894 309.6118 99.2396 119.0861 311013.3148 0.9929 0.2630 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 -553.802 124.5 108.682 124.5 546.278 -30.7766 108.682 -30.7766 350.87 GPRESSURE: 62500 -620.588 273.638 141.371 56.3152 618.434 -5.33841 32.2373 124.743 405.577 PRESSAVG: 62500 -9.96083 -6.43613 -7.72727 -6.43613 2.30263 18.2083 -7.72727 18.2083 -11.5538 GPRESSAVG: 62500 -10.5443 -5.95468 -9.11036 -6.26903 2.1433 19.4729 -7.39728 14.2983 -13.298 TIMING: 62500 CPU: 537.036, 0.00862656/step Wall: 537.036, 0.00862656/step, 0.08986 hours remaining, 3814.351562 MB of memory in use. ENERGY: 62500 1893.8833 10362.5878 6921.3884 90.6394 -67744.1508 -717.8778 0.0000 0.0000 21985.5897 -27207.9401 310.7375 -49193.5298 -27020.4449 309.4324 114.4489 134.4744 309699.0136 -6.4040 -7.2330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 538.769 LDB: ============== END OF LOAD BALANCING =============== 538.77 LDB: =============== DONE WITH MIGRATION ================ 538.771 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 539.114 LDB: Largest compute 740 load 0.037385 is 12.5% of average load 0.299956 LDB: Average compute 0.010272 is 3.4% of average load 0.299956 LDB: TIME 539.116 LOAD: AVG 0.299956 MAX 0.325033 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.35 MB LDB: TIME 539.119 LOAD: AVG 0.299956 MAX 0.325033 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: TIME 539.121 LOAD: AVG 0.299956 MAX 0.316368 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: ============== END OF LOAD BALANCING =============== 539.124 LDB: =============== DONE WITH MIGRATION ================ 539.126 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 403.469 -248.869 -15.8621 -248.869 -29.225 520.674 -15.8621 520.674 -77.9876 GPRESSURE: 63000 455.564 -199.716 74.1084 -413.794 -124.914 449.831 -115.563 462.747 -85.6317 PRESSAVG: 63000 8.13267 -7.61885 78.5573 -7.61885 2.40939 6.14572 78.5573 6.14572 5.06319 GPRESSAVG: 63000 8.01868 -9.00998 77.9961 -9.07697 2.21318 6.6804 77.0512 4.58333 2.85363 TIMING: 63000 CPU: 541.379, 0.0086861/step Wall: 541.379, 0.0086861/step, 0.0892738 hours remaining, 3814.351562 MB of memory in use. ENERGY: 63000 1850.7525 10293.2692 6894.9417 73.0446 -67858.3841 -599.1988 0.0000 0.0000 22065.4995 -27280.0754 311.8669 -49345.5749 -27121.9417 310.4205 98.7522 81.6728 311056.2205 5.2017 4.3618 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 -81.0065 26.1675 -168.254 26.1675 111.712 420.751 -168.254 420.751 -347.279 GPRESSURE: 63500 -137.921 44.2549 -151.144 135.742 43.6219 273.813 49.4717 584.848 -183.29 PRESSAVG: 63500 1.97627 -17.541 -24.5724 -17.541 8.90733 6.8391 -24.5724 6.8391 17.1795 GPRESSAVG: 63500 1.49279 -18.6869 -25.2034 -15.6607 7.45307 5.72953 -23.4325 7.74244 16.8576 TIMING: 63500 CPU: 545.688, 0.00861641/step Wall: 545.688, 0.00861642/step, 0.0873609 hours remaining, 3814.351562 MB of memory in use. ENERGY: 63500 1811.6873 10451.2838 6903.0908 85.8479 -67905.9284 -590.0597 0.0000 0.0000 21936.0853 -27307.9930 310.0378 -49244.0783 -27126.1894 310.5003 -105.5246 -92.5300 310227.0622 9.3544 8.6012 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 -154.383 -43.7226 413.846 -43.7226 -396.173 144.932 413.846 144.932 -4.48295 GPRESSURE: 64000 -236.742 -127.264 372.273 -35.4233 -320.059 148.442 296.78 136.885 96.2372 PRESSAVG: 64000 7.48144 -32.7244 -7.30436 -32.7244 -4.75832 58.1711 -7.30436 58.1711 15.6656 GPRESSAVG: 64000 10.575 -33.2578 -5.21602 -34.5983 -3.35387 59.1821 -6.72755 57.8309 14.9436 TIMING: 64000 CPU: 550.012, 0.00864951/step Wall: 550.012, 0.00864951/step, 0.0864951 hours remaining, 3814.351562 MB of memory in use. ENERGY: 64000 1882.8509 10314.8090 6870.8848 82.9663 -67697.7612 -523.8067 0.0000 0.0000 22042.9091 -27027.1478 311.5476 -49070.0570 -26837.2693 310.0382 -185.0129 -153.5212 311014.5792 6.1296 7.3882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 552.599 LDB: ============== END OF LOAD BALANCING =============== 552.599 LDB: =============== DONE WITH MIGRATION ================ 552.601 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 552.943 LDB: Largest compute 2920 load 0.037919 is 12.7% of average load 0.297917 LDB: Average compute 0.010204 is 3.4% of average load 0.297917 LDB: TIME 552.946 LOAD: AVG 0.297917 MAX 0.328849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.35 MB LDB: TIME 552.949 LOAD: AVG 0.297917 MAX 0.328849 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: TIME 552.953 LOAD: AVG 0.297917 MAX 0.31422 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: ============== END OF LOAD BALANCING =============== 552.955 LDB: =============== DONE WITH MIGRATION ================ 552.958 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 -399.392 -142.164 213.195 -142.164 -1.54987 -85.7984 213.195 -85.7984 -1111.19 GPRESSURE: 64500 -423.477 -311.095 132.065 -196.075 53.3347 -106.481 130.155 10.8601 -1003.49 PRESSAVG: 64500 20.7471 -75.1876 -7.79225 -75.1876 1.78209 23.7877 -7.79225 23.7877 -1.81534 GPRESSAVG: 64500 20.5237 -75.6558 -6.08265 -75.3884 1.49532 23.3999 -6.51249 24.5161 -2.48763 TIMING: 64500 CPU: 554.307, 0.00858955/step Wall: 554.307, 0.00858955/step, 0.0847025 hours remaining, 3814.351562 MB of memory in use. ENERGY: 64500 1899.7084 10354.0788 6933.0760 88.6862 -67722.0105 -631.0465 0.0000 0.0000 21989.5543 -27087.9533 310.7935 -49077.5076 -26846.8830 311.2937 -504.0457 -457.8759 310618.3253 6.9046 6.5105 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 -161.773 109.776 189.674 109.776 -157.61 178.711 189.674 178.711 55.9988 GPRESSURE: 65000 -165.199 -107.395 168.612 5.20774 -64.5707 234.432 164.626 8.2755 0.994205 PRESSAVG: 65000 1.70747 -89.6913 -24.452 -89.6913 -23.2093 -26.2471 -24.452 -26.2471 -6.34023 GPRESSAVG: 65000 2.51802 -89.088 -25.1227 -89.3197 -22.5599 -25.6355 -26.6519 -25.3374 -7.13671 TIMING: 65000 CPU: 558.641, 0.0086681/step Wall: 558.641, 0.0086681/step, 0.0842732 hours remaining, 3814.351562 MB of memory 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 1903.7609 10421.6232 6970.6246 99.4029 -67714.0580 -669.9827 0.0000 0.0000 22158.0510 -26830.5782 313.1750 -48988.6291 -26557.0512 310.6530 -87.7947 -76.2585 310969.7342 -9.2807 -9.0595 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 -169.375 -109.632 318.385 -109.632 153.637 -139.332 318.385 -139.332 1006.73 GPRESSURE: 65500 -135.537 -127.497 298.963 -234.239 43.1259 -100.955 110.979 -182.957 1027.1 PRESSAVG: 65500 -0.977256 -9.3804 -16.2131 -9.3804 -16.2892 -17.8708 -16.2131 -17.8708 6.89839 GPRESSAVG: 65500 -1.32421 -8.7279 -12.9262 -10.2162 -16.4053 -17.656 -16.7368 -16.446 8.35414 TIMING: 65500 CPU: 562.941, 0.00860041/step Wall: 562.941, 0.00860041/step, 0.0824206 hours remaining, 3814.351562 MB of memory in use. ENERGY: 65500 1833.8985 10319.1832 6994.4181 91.8546 -67805.5964 -613.6971 0.0000 0.0000 22055.3390 -27124.6001 311.7233 -49179.9390 -26932.0303 311.3681 330.3305 311.5636 310530.4047 -3.4560 -3.1251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 566.382 LDB: ============== END OF LOAD BALANCING =============== 566.382 LDB: =============== DONE WITH MIGRATION ================ 566.383 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 566.724 LDB: Largest compute 2920 load 0.041057 is 13.7% of average load 0.300015 LDB: Average compute 0.010233 is 3.4% of average load 0.300015 LDB: TIME 566.727 LOAD: AVG 0.300015 MAX 0.328689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.35 MB LDB: TIME 566.73 LOAD: AVG 0.300015 MAX 0.328689 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: TIME 566.733 LOAD: AVG 0.300015 MAX 0.316429 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: ============== END OF LOAD BALANCING =============== 566.736 LDB: =============== DONE WITH MIGRATION ================ 566.738 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 717.642 -328.273 81.7252 -328.273 143.249 -4.86763 81.7252 -4.86763 569.373 GPRESSURE: 66000 519.466 -265.225 119.858 -131.976 289.197 -94.8201 107.384 -25.7096 700.292 PRESSAVG: 66000 -12.9026 -40.1006 -27.4715 -40.1006 -7.38474 40.5772 -27.4715 40.5772 7.26071 GPRESSAVG: 66000 -13.549 -39.552 -26.1694 -39.2219 -6.86042 40.9713 -27.744 39.229 6.84424 TIMING: 66000 CPU: 567.245, 0.00860743/step Wall: 567.245, 0.00860743/step, 0.0812924 hours remaining, 3814.351562 MB of memory in use. ENERGY: 66000 1892.9218 10399.6795 6930.3720 92.5145 -68084.5598 -429.9839 0.0000 0.0000 21870.6834 -27328.3726 309.1134 -49199.0559 -27096.9715 309.6243 476.7546 502.9849 310782.0473 -4.3422 -4.5217 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 -314.131 135.884 -111.306 135.884 -454.119 185.42 -111.306 185.42 715.571 GPRESSURE: 66500 -466.888 -32.8467 -178.552 223.342 -226.415 28.1141 -134.768 274.707 745.523 PRESSAVG: 66500 2.8867 34.2164 25.2808 34.2164 2.4049 8.92062 25.2808 8.92062 14.2526 GPRESSAVG: 66500 3.07388 33.1698 25.3269 35.8959 3.6115 10.9602 23.6989 6.9018 13.3925 TIMING: 66500 CPU: 571.619, 0.00874817/step Wall: 571.619, 0.00874817/step, 0.0814066 hours remaining, 3814.351562 MB of memory in use. ENERGY: 66500 1884.4990 10234.9411 6939.3907 79.2000 -67687.2223 -680.7526 0.0000 0.0000 21845.7213 -27384.2228 308.7606 -49229.9441 -27318.2170 310.7720 -17.5595 17.4070 310734.4882 6.5147 6.6926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 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 REASSIGNING VELOCITIES AT STEP 67000 TO 310 KELVIN. PRESSURE: 67000 376.958 141.755 442.994 141.755 -260.99 -204.395 442.994 -204.395 -639.011 GPRESSURE: 67000 430.511 240.784 295.66 173.172 -458.27 -115.494 429.84 -91.8572 -447.956 PRESSAVG: 67000 7.58501 -21.5643 24.3632 -21.5643 -1.41995 51.8079 24.3632 51.8079 -9.43356 GPRESSAVG: 67000 5.97727 -21.2808 24.7017 -21.6582 -1.98856 52.0894 24.3268 53.8713 -9.25293 TIMING: 67000 CPU: 576.025, 0.00881215/step Wall: 576.025, 0.00881215/step, 0.080778 hours remaining, 3814.351562 MB of memory in use. ENERGY: 67000 1885.4412 10304.6107 6991.6717 85.8573 -67607.3294 -718.2590 0.0000 0.0000 21842.5030 -27215.5046 308.7151 -49058.0076 -27088.8854 310.1181 -174.3474 -158.5716 311265.6602 -1.0895 -1.7547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 580.333 LDB: ============== END OF LOAD BALANCING =============== 580.333 LDB: =============== DONE WITH MIGRATION ================ 580.334 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 580.677 LDB: Largest compute 938 load 0.040906 is 13.7% of average load 0.298576 LDB: Average compute 0.010222 is 3.4% of average load 0.298576 LDB: TIME 580.679 LOAD: AVG 0.298576 MAX 0.323489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.35 MB LDB: TIME 580.682 LOAD: AVG 0.298576 MAX 0.323489 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: TIME 580.686 LOAD: AVG 0.298576 MAX 0.314969 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: ============== END OF LOAD BALANCING =============== 580.688 LDB: =============== DONE WITH MIGRATION ================ 580.691 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 -5.74198 -150.577 147.848 -150.577 476.951 -119.92 147.848 -119.92 58.5064 GPRESSURE: 67500 100.174 -208.605 166.029 -180.417 424.889 -186.695 96.5267 -169.507 42.9352 PRESSAVG: 67500 22.37 -42.5323 9.96126 -42.5323 -5.6805 38.0623 9.96126 38.0623 -2.94769 GPRESSAVG: 67500 23.0176 -42.3374 7.676 -42.8319 -4.24564 36.9822 9.33326 37.0232 -2.35695 TIMING: 67500 CPU: 580.332, 0.0086127/step Wall: 580.332, 0.0086127/step, 0.0777536 hours remaining, 3814.351562 MB of memory in use. ENERGY: 67500 1869.3863 10365.5028 6955.0908 77.7371 -68090.2886 -531.1440 0.0000 0.0000 21857.3529 -27496.3627 308.9250 -49353.7155 -27407.4521 309.9426 176.5718 189.3330 310467.8169 4.5806 5.4717 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 127.641 -123.712 359.147 -123.712 622.818 1.00784 359.147 1.00784 251.306 GPRESSURE: 68000 115.36 -101.39 377.206 14.6478 680.235 16.2712 255.828 4.49248 247.36 PRESSAVG: 68000 -3.171 -32.7961 3.95101 -32.7961 -5.98115 30.0252 3.95101 30.0252 11.8864 GPRESSAVG: 68000 -1.76991 -34.2401 2.35056 -33.2724 -4.46217 29.3574 5.40039 28.4293 10.0005 TIMING: 68000 CPU: 584.683, 0.00870282/step Wall: 584.683, 0.00870282/step, 0.0773584 hours remaining, 3814.351562 MB of memory in use. ENERGY: 68000 1896.1424 10296.2724 6925.6292 88.7690 -67695.4745 -601.6775 0.0000 0.0000 22092.7520 -26997.5871 312.2521 -49090.3391 -26705.4487 308.8342 333.9218 347.6517 308985.3006 0.9114 1.2561 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 735.275 201.945 171.044 201.945 900.483 -285.228 171.044 -285.228 746.524 GPRESSURE: 68500 815.175 -6.24569 173.59 157.101 969.08 -268.312 59.5048 -94.8224 687.563 PRESSAVG: 68500 -13.518 -58.2786 0.730119 -58.2786 -0.0735199 50.6017 0.730119 50.6017 -1.86868 GPRESSAVG: 68500 -13.3535 -58.5141 0.131548 -56.1695 1.38278 49.426 1.64275 50.3928 -1.8017 TIMING: 68500 CPU: 588.989, 0.00861199/step Wall: 588.989, 0.00861199/step, 0.0753549 hours remaining, 3814.351562 MB of memory in use. ENERGY: 68500 1821.0559 10267.1183 6930.5165 82.7659 -67728.3349 -493.5737 0.0000 0.0000 22038.7503 -27081.7017 311.4888 -49120.4520 -26819.2468 310.5266 794.0941 823.9394 309497.5625 -5.1534 -4.5908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 594.15 LDB: ============== END OF LOAD BALANCING =============== 594.15 LDB: =============== DONE WITH MIGRATION ================ 594.151 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 594.493 LDB: Largest compute 1634 load 0.037506 is 12.5% of average load 0.300673 LDB: Average compute 0.010277 is 3.4% of average load 0.300673 LDB: TIME 594.496 LOAD: AVG 0.300673 MAX 0.327635 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.35 MB LDB: TIME 594.498 LOAD: AVG 0.300673 MAX 0.327635 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: TIME 594.502 LOAD: AVG 0.300673 MAX 0.316996 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: ============== END OF LOAD BALANCING =============== 594.505 LDB: =============== DONE WITH MIGRATION ================ 594.507 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 REASSIGNING VELOCITIES AT STEP 69000 TO 310 KELVIN. PRESSURE: 69000 -336.846 -213.687 611.54 -213.687 -1.11136 197.911 611.54 197.911 -626.864 GPRESSURE: 69000 -244.956 -46.8012 381.058 -122.579 -74.0084 -36.0575 537.699 294.844 -618.594 PRESSAVG: 69000 3.85346 -94.3361 43.9683 -94.3361 -17.294 44.451 43.9683 44.451 2.28475 GPRESSAVG: 69000 2.80732 -93.1774 44.8351 -92.3245 -17.5619 42.7948 45.3413 44.5074 3.05791 TIMING: 69000 CPU: 593.299, 0.00862017/step Wall: 593.299, 0.00862017/step, 0.0742292 hours remaining, 3814.351562 MB of memory in use. ENERGY: 69000 1849.5839 10388.9999 6912.6762 82.1112 -67564.0286 -746.5594 0.0000 0.0000 21902.8447 -27174.3721 309.5680 -49077.2168 -27013.9009 310.6229 -321.6071 -312.5192 311092.9480 -3.7186 -3.8989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING VELOCITIES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART VELOCITIES 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 -90.4408 -17.4539 145.921 -17.4539 10.5906 -308.356 145.921 -308.356 551.258 GPRESSURE: 69500 -18.957 89.9493 245.96 181.08 13.8502 -357.136 335.805 -269.901 548.242 PRESSAVG: 69500 14.9743 -56.1951 -17.9942 -56.1951 -5.40695 25.0653 -17.9942 25.0653 12.3856 GPRESSAVG: 69500 16.7345 -55.937 -17.7729 -54.6482 -7.38467 25.0681 -15.4754 25.8443 12.1053 TIMING: 69500 CPU: 597.674, 0.00874935/step Wall: 597.674, 0.00874935/step, 0.0741264 hours remaining, 3814.351562 MB of memory in use. ENERGY: 69500 1862.1071 10199.3581 6906.3335 77.5860 -67728.0877 -599.3903 0.0000 0.0000 21952.5961 -27329.4972 310.2711 -49282.0933 -27164.8844 310.3775 157.1358 181.0450 310792.6671 7.3177 7.1517 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 68.8598 -139.262 -254.162 -139.262 130.358 -251.855 -254.162 -251.855 -115.698 GPRESSURE: 70000 18.339 6.41633 -249.69 -79.4366 262.955 -200.337 -20.1731 -323.156 -193.778 PRESSAVG: 70000 -3.81328 -0.693319 -22.4371 -0.693319 12.1082 -17.4578 -22.4371 -17.4578 -4.17754 GPRESSAVG: 70000 -2.34328 -0.84902 -22.1336 0.373871 10.373 -16.7908 -22.5696 -20.6911 -7.19703 TIMING: 70000 CPU: 601.978, 0.00860825/step Wall: 601.978, 0.00860825/step, 0.0717354 hours remaining, 3814.351562 MB of memory 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 1836.1292 10301.9631 6911.3100 81.1543 -67557.3653 -726.8186 0.0000 0.0000 22116.6659 -27036.9614 312.5901 -49153.6273 -26816.9591 310.5421 27.8399 29.1721 309430.6952 1.3724 0.2775 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 -364.326 -48.9593 -87.2602 -48.9593 -191.066 272.324 -87.2602 272.324 -295.038 GPRESSURE: 70500 -277.907 -35.3741 -112.365 -43.983 -156.919 50.0665 -84.2595 427.789 -379.089 PRESSAVG: 70500 5.87549 -70.1422 -33.6457 -70.1422 28.6565 -39.252 -33.6457 -39.252 -8.84144 GPRESSAVG: 70500 6.45291 -71.5301 -33.0982 -67.1654 29.1346 -41.6676 -36.7062 -35.3678 -9.61673 TIMING: 70500 CPU: 606.282, 0.00860811/step Wall: 606.282, 0.00860811/step, 0.0705387 hours remaining, 3814.351562 MB of memory in use. ENERGY: 70500 1861.3151 10312.9252 6942.4872 82.4468 -67326.8379 -933.0592 0.0000 0.0000 22077.3867 -26983.3360 312.0349 -49060.7228 -26752.3356 310.5395 -283.4766 -271.3051 311004.4062 8.5635 8.6569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 608.014 LDB: ============== END OF LOAD BALANCING =============== 608.014 LDB: =============== DONE WITH MIGRATION ================ 608.015 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 608.354 LDB: Largest compute 110 load 0.036432 is 12.2% of average load 0.298968 LDB: Average compute 0.010266 is 3.4% of average load 0.298968 LDB: TIME 608.356 LOAD: AVG 0.298968 MAX 0.324403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.35 MB LDB: TIME 608.359 LOAD: AVG 0.298968 MAX 0.324403 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: TIME 608.362 LOAD: AVG 0.298968 MAX 0.315012 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: ============== END OF LOAD BALANCING =============== 608.365 LDB: =============== DONE WITH MIGRATION ================ 608.367 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 109.709 -199.912 -525.158 -199.912 330.54 -412.816 -525.158 -412.816 731.977 GPRESSURE: 71000 108.801 -151.684 -508.701 82.1021 409.614 -290.159 -245.712 -552.57 738.698 PRESSAVG: 71000 3.3629 3.26866 -3.75708 3.26866 4.50472 32.4666 -3.75708 32.4666 -3.63667 GPRESSAVG: 71000 3.34967 3.61497 -5.12975 3.18579 5.02855 31.2356 -4.48779 33.5303 -4.00448 TIMING: 71000 CPU: 610.586, 0.00860884/step Wall: 610.586, 0.00860884/step, 0.069349 hours remaining, 3814.351562 MB of memory in use. ENERGY: 71000 1851.0646 10389.9136 6835.0728 81.6547 -67703.5149 -569.4976 0.0000 0.0000 21841.7320 -27273.5749 308.7042 -49115.3068 -27119.7707 310.3414 390.7420 419.0379 310096.2028 1.4103 1.4579 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 197.67 -356.294 128.622 -356.294 542.825 -117.211 128.622 -117.211 249.542 GPRESSURE: 71500 158.868 -260.212 103.563 -380.281 670.883 -206.517 145.487 -382.558 299.845 PRESSAVG: 71500 -4.03059 14.8437 -17.3854 14.8437 -13.4019 -0.8314 -17.3854 -0.8314 5.38359 GPRESSAVG: 71500 -3.17772 14.3238 -17.7977 14.2842 -12.1401 -1.14012 -17.6575 -1.83116 3.78608 TIMING: 71500 CPU: 614.884, 0.00859505/step Wall: 614.884, 0.00859505/step, 0.0680441 hours remaining, 3814.351562 MB of memory in use. ENERGY: 71500 1898.6533 10302.6304 6890.6517 83.0640 -67509.3937 -652.8744 0.0000 0.0000 22027.2154 -26960.0532 311.3258 -48987.2686 -26670.6416 309.5851 330.0124 376.5320 310560.2314 -4.0163 -3.8439 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 -226.487 -40.0835 -6.52428 -40.0835 -161.058 -264.677 -6.52428 -264.677 -894.083 GPRESSURE: 72000 -109.056 -26.1136 137.316 2.43316 -276.373 -243.735 -19.9263 -142.575 -814.367 PRESSAVG: 72000 9.27241 -33.6018 15.0612 -33.6018 13.2552 -67.4491 15.0612 -67.4491 -13.6976 GPRESSAVG: 72000 12.0352 -32.7452 14.5762 -35.6852 11.7831 -67.3709 15.5867 -65.3924 -12.9877 TIMING: 72000 CPU: 619.264, 0.0087605/step Wall: 619.264, 0.0087605/step, 0.0681372 hours remaining, 3814.351562 MB of memory in use. ENERGY: 72000 1937.5146 10413.9177 6939.4894 96.5497 -67534.8076 -729.6653 0.0000 0.0000 21883.9455 -26993.0560 309.3009 -48877.0015 -26893.2839 312.2698 -427.2096 -399.9318 310865.0641 2.9433 3.6102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 621.857 LDB: ============== END OF LOAD BALANCING =============== 621.857 LDB: =============== DONE WITH MIGRATION ================ 621.858 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 622.201 LDB: Largest compute 3155 load 0.036007 is 12.0% of average load 0.299648 LDB: Average compute 0.010263 is 3.4% of average load 0.299648 LDB: TIME 622.204 LOAD: AVG 0.299648 MAX 0.330008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.35 MB LDB: TIME 622.207 LOAD: AVG 0.299648 MAX 0.330008 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: TIME 622.211 LOAD: AVG 0.299648 MAX 0.316102 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: ============== END OF LOAD BALANCING =============== 622.214 LDB: =============== DONE WITH MIGRATION ================ 622.216 Info: useSync: 1 useProxySync: 0 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 REASSIGNING VELOCITIES AT STEP 72500 TO 310 KELVIN. PRESSURE: 72500 855.872 -129.001 -107.415 -129.001 401.468 640.807 -107.415 640.807 381.228 GPRESSURE: 72500 710.841 105.178 23.4926 -286.438 468.518 670.644 -66.068 495.739 390.214 PRESSAVG: 72500 9.97389 4.89188 80.465 4.89188 -1.78617 23.3121 80.465 23.3121 -11.0746 GPRESSAVG: 72500 9.91568 3.07579 77.8916 5.27503 -2.72859 21.9789 80.2159 24.4775 -12.5591 TIMING: 72500 CPU: 623.55, 0.00857115/step Wall: 623.55, 0.00857115/step, 0.065474 hours remaining, 3814.351562 MB of memory in use. ENERGY: 72500 1884.6157 10442.7873 6874.8698 78.3475 -67787.7967 -436.1151 0.0000 0.0000 21771.1665 -27172.1250 307.7069 -48943.2915 -27130.4872 311.3869 546.1895 523.1908 311073.0167 -0.9623 -1.7907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 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 600.755 97.6635 143.839 97.6635 253.662 -89.2679 143.839 -89.2679 391.129 GPRESSURE: 73000 575.918 -27.3162 96.3216 168.499 225.366 -309.902 272.285 68.1105 539.116 PRESSAVG: 73000 0.755836 -40.8639 17.3054 -40.8639 -7.42871 -6.45239 17.3054 -6.45239 -17.3037 GPRESSAVG: 73000 1.10868 -40.6555 17.4314 -41.2076 -6.77297 -6.30649 20.0376 -6.58981 -18.7673 TIMING: 73000 CPU: 627.821, 0.00854342/step Wall: 627.821, 0.00854342/step, 0.0640756 hours remaining, 3814.351562 MB of memory in use. ENERGY: 73000 1886.9682 10429.6384 6904.7528 88.0146 -67921.2637 -501.6476 0.0000 0.0000 22053.0548 -27060.4825 311.6910 -49113.5373 -26845.0660 310.7455 415.1819 446.7997 310348.3583 -7.9922 -8.1438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 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 REASSIGNING VELOCITIES AT STEP 73500 TO 310 KELVIN. PRESSURE: 73500 203.939 80.7204 180.765 80.7204 792.472 -164.649 180.765 -164.649 754.063 GPRESSURE: 73500 413.133 -193.234 2.00368 104.553 689.76 -276.335 245.976 -177.702 619.677 PRESSAVG: 73500 8.7879 -47.4433 2.7823 -47.4433 -9.70212 57.5533 2.7823 57.5533 -0.29518 GPRESSAVG: 73500 7.56658 -47.7935 2.62519 -50.4671 -8.39864 57.4579 1.17587 57.032 -0.817967 TIMING: 73500 CPU: 632.091, 0.00853973/step Wall: 632.091, 0.00853973/step, 0.0628619 hours remaining, 3814.351562 MB of memory in use. ENERGY: 73500 1878.8336 10420.0211 6886.6190 81.6501 -67862.7437 -583.5458 0.0000 0.0000 21889.8959 -27289.2698 309.3850 -49179.1657 -27109.9520 310.1268 583.4915 574.1898 310822.3319 -0.4031 -0.5500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 635.511 LDB: ============== END OF LOAD BALANCING =============== 635.511 LDB: =============== DONE WITH MIGRATION ================ 635.512 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 635.852 LDB: Largest compute 652 load 0.036554 is 12.2% of average load 0.298532 LDB: Average compute 0.010201 is 3.4% of average load 0.298532 LDB: TIME 635.854 LOAD: AVG 0.298532 MAX 0.325859 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.35 MB LDB: TIME 635.857 LOAD: AVG 0.298532 MAX 0.325859 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: TIME 635.862 LOAD: AVG 0.298532 MAX 0.314664 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: ============== END OF LOAD BALANCING =============== 635.864 LDB: =============== DONE WITH MIGRATION ================ 635.867 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 372.326 -65.5909 -191.868 -65.5909 826.308 395.361 -191.868 395.361 586.366 GPRESSURE: 74000 427.076 -122.199 -278.716 -244.203 768.24 320.631 -72.4447 349.262 636.56 PRESSAVG: 74000 16.5344 -16.1304 17.1364 -16.1304 3.25547 69.8533 17.1364 69.8533 3.93603 GPRESSAVG: 74000 16.4923 -16.1039 16.5973 -16.6361 2.47682 69.957 17.8174 69.9657 5.81156 TIMING: 74000 CPU: 636.417, 0.00865178/step Wall: 636.417, 0.00865178/step, 0.0624851 hours remaining, 3814.351562 MB of memory in use. ENERGY: 74000 1862.4738 10328.1456 6940.3814 86.2011 -67925.3589 -557.0463 0.0000 0.0000 21961.5194 -27303.6839 310.3973 -49265.2032 -27141.5963 310.0183 595.0000 610.6254 310244.4872 7.9086 8.2602 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 -364.405 -143.166 119.673 -143.166 292.142 -281.746 119.673 -281.746 -64.4949 GPRESSURE: 74500 -359.593 -216.393 111.864 -34.2779 373.278 -247.991 8.03338 113.451 -78.9695 PRESSAVG: 74500 -6.70846 -36.3539 36.3382 -36.3539 2.27046 37.6964 36.3382 37.6964 4.68522 GPRESSAVG: 74500 -7.18118 -34.3653 37.2552 -35.4983 2.24582 38.1053 37.0543 38.4297 5.49002 TIMING: 74500 CPU: 640.809, 0.00878285/step Wall: 640.809, 0.00878285/step, 0.0622119 hours remaining, 3814.351562 MB of memory in use. ENERGY: 74500 1864.6913 10254.4846 6904.6796 71.4156 -67448.8999 -727.9063 0.0000 0.0000 22029.8854 -27051.6498 311.3635 -49081.5351 -26808.3814 310.5474 -45.5859 -21.7615 310669.1996 0.0824 0.1849 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 -585.34 -382.205 106.361 -382.205 -200.436 -4.35589 106.361 -4.35589 351.937 GPRESSURE: 75000 -434.867 -198.712 284.475 -250.4 -212.932 3.82887 150.42 156.927 241.187 PRESSAVG: 75000 -1.69508 -3.74691 37.4382 -3.74691 -5.97299 39.2574 37.4382 39.2574 -18.3871 GPRESSAVG: 75000 -3.75138 -4.86379 38.2199 -4.62589 -5.59407 40.4799 38.1953 35.9841 -19.3458 TIMING: 75000 CPU: 645.078, 0.00853835/step Wall: 645.078, 0.00853835/step, 0.0592941 hours remaining, 3814.351562 MB of memory 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 1860.3264 10211.6904 6871.7088 78.5793 -67391.3469 -763.0948 0.0000 0.0000 21871.2781 -27260.8585 309.1218 -49132.1367 -27060.5425 310.5210 -144.6128 -135.5375 312064.9919 -8.6850 -9.5638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 649.369 LDB: ============== END OF LOAD BALANCING =============== 649.37 LDB: =============== DONE WITH MIGRATION ================ 649.371 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 649.711 LDB: Largest compute 110 load 0.037365 is 12.5% of average load 0.299391 LDB: Average compute 0.010220 is 3.4% of average load 0.299391 LDB: TIME 649.714 LOAD: AVG 0.299391 MAX 0.322426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.35 MB LDB: TIME 649.716 LOAD: AVG 0.299391 MAX 0.322426 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: TIME 649.72 LOAD: AVG 0.299391 MAX 0.315747 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: ============== END OF LOAD BALANCING =============== 649.723 LDB: =============== DONE WITH MIGRATION ================ 649.725 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 -4.27861 -125.865 -199.175 -125.865 568.383 46.1004 -199.175 46.1004 430.651 GPRESSURE: 75500 153.38 -101.948 -266.466 -241.739 456.04 104.429 -272.947 -60.2371 405.542 PRESSAVG: 75500 -11.8062 4.5065 33.324 4.5065 -7.69907 -0.12059 33.324 -0.12059 5.6918 GPRESSAVG: 75500 -9.7998 4.11512 33.6655 4.18807 -6.82421 -0.573647 34.4571 -1.25124 6.95513 TIMING: 75500 CPU: 649.37, 0.00858356/step Wall: 649.37, 0.00858356/step, 0.0584159 hours remaining, 3814.351562 MB of memory in use. ENERGY: 75500 1823.7052 10218.3349 6907.8878 81.1923 -67619.6617 -588.5278 0.0000 0.0000 21889.4961 -27287.5733 309.3793 -49177.0694 -27169.6317 309.7365 331.5851 338.3210 311107.8660 -4.6045 -3.2230 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 521.283 220.079 -182.084 220.079 310.03 -271.48 -182.084 -271.48 -58.6454 GPRESSURE: 76000 497.822 247.492 -210.29 150.44 375.987 -153.344 -282.774 -293.453 -107.241 PRESSAVG: 76000 5.48195 6.06148 -9.02111 6.06148 0.765108 -10.4114 -9.02111 -10.4114 0.292235 GPRESSAVG: 76000 4.83448 6.82575 -10.46 5.22028 -0.534846 -9.00095 -8.65538 -10.8744 -0.348862 TIMING: 76000 CPU: 653.613, 0.00848786/step Wall: 653.613, 0.00848786/step, 0.0565857 hours remaining, 3814.351562 MB of memory in use. ENERGY: 76000 1858.4738 10433.4171 6970.5793 82.1785 -67914.5144 -458.4600 0.0000 0.0000 21949.0704 -27079.2553 310.2213 -49028.3257 -26864.2782 310.2558 257.5560 255.5228 311447.3739 2.1798 1.3169 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 262.821 80.6346 -457.242 80.6346 -250.509 53.6858 -457.242 53.6858 -248.897 GPRESSURE: 76500 150.348 -159.427 -410.622 245.051 -56.9702 46.3506 -328.627 -71.5112 -225.755 PRESSAVG: 76500 -6.30279 5.89593 -58.8931 5.89593 10.7875 20.1255 -58.8931 20.1255 4.11888 GPRESSAVG: 76500 -6.41641 6.27858 -58.604 5.44503 10.6493 18.8443 -59.2627 22.1109 3.80434 TIMING: 76500 CPU: 657.874, 0.00852086/step Wall: 657.874, 0.00852086/step, 0.0556223 hours remaining, 3814.351562 MB of memory in use. ENERGY: 76500 1907.7827 10510.3310 6910.8680 77.3595 -67633.7638 -527.8530 0.0000 0.0000 22039.7432 -26715.5323 311.5029 -48755.2755 -26419.9762 311.4739 -78.8616 -44.1257 311990.7343 2.8679 2.6791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 663.007 LDB: ============== END OF LOAD BALANCING =============== 663.007 LDB: =============== DONE WITH MIGRATION ================ 663.008 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 663.348 LDB: Largest compute 754 load 0.036727 is 12.3% of average load 0.298832 LDB: Average compute 0.010237 is 3.4% of average load 0.298832 LDB: TIME 663.351 LOAD: AVG 0.298832 MAX 0.325086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.35 MB LDB: TIME 663.354 LOAD: AVG 0.298832 MAX 0.325086 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: TIME 663.358 LOAD: AVG 0.298832 MAX 0.315181 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: ============== END OF LOAD BALANCING =============== 663.36 LDB: =============== DONE WITH MIGRATION ================ 663.363 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 -133.431 -212.844 88.362 -212.844 -472.383 -202.321 88.362 -202.321 34.4539 GPRESSURE: 77000 -99.4756 -218.828 220.894 -135.399 -355.65 -30.3852 44.208 79.0517 -95.8371 PRESSAVG: 77000 8.85541 8.3517 -42.541 8.3517 3.8447 -13.1907 -42.541 -13.1907 2.46278 GPRESSAVG: 77000 7.64399 8.05601 -42.9632 10.7325 4.39943 -12.9294 -42.8129 -13.3904 4.30692 TIMING: 77000 CPU: 662.156, 0.00856508/step Wall: 662.156, 0.00856509/step, 0.0547214 hours remaining, 3814.351562 MB of memory in use. ENERGY: 77000 1833.8274 10326.2031 6909.2906 92.0099 -67454.4789 -800.6635 0.0000 0.0000 21890.2101 -27203.6013 309.3894 -49093.8114 -27139.6589 312.2947 -190.4533 -183.6544 310887.5637 5.0543 5.4501 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 -344.139 79.4165 61.5825 79.4165 -369.66 196.421 61.5825 196.421 -139.766 GPRESSURE: 77500 -247.916 83.1124 85.3585 198.103 -432.513 172.365 -23.549 176.765 -122.056 PRESSAVG: 77500 13.5605 -56.7716 -29.8059 -56.7716 6.23722 -15.4968 -29.8059 -15.4968 7.99362 GPRESSAVG: 77500 14.1542 -57.2168 -29.8559 -56.9426 6.42973 -17.2453 -30.808 -14.5507 7.83964 TIMING: 77500 CPU: 666.44, 0.00856724/step Wall: 666.44, 0.00856724/step, 0.0535452 hours remaining, 3814.351562 MB of memory in use. ENERGY: 77500 1822.7673 10420.1843 6852.0380 79.5094 -67760.1535 -661.4782 0.0000 0.0000 21745.7953 -27501.3375 307.3483 -49247.1328 -27382.9213 309.9842 -284.5219 -267.4951 311595.2933 9.2638 9.4745 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 -89.4134 170.679 -200.935 170.679 953.767 154.897 -200.935 154.897 819.463 GPRESSURE: 78000 98.2854 93.0109 -264.635 124.166 778.105 106.195 -96.1145 7.66524 810.313 PRESSAVG: 78000 -2.48721 -101.93 -58.3292 -101.93 12.5469 -75.0086 -58.3292 -75.0086 3.6805 GPRESSAVG: 78000 -2.31667 -102.469 -58.7231 -102.688 11.5349 -74.2721 -58.0216 -73.6999 1.46576 TIMING: 78000 CPU: 670.697, 0.00851444/step Wall: 670.697, 0.00851444/step, 0.0520327 hours remaining, 3814.351562 MB of memory in use. ENERGY: 78000 1850.9632 10481.9535 6902.0347 95.6393 -67735.0739 -701.2334 0.0000 0.0000 22042.7765 -27062.9402 311.5457 -49105.7167 -26800.8757 310.1841 561.2723 562.2345 310910.5891 4.5801 3.5613 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 -846.877 104.618 14.5922 104.618 -548.529 -35.3632 14.5922 -35.3632 239.752 GPRESSURE: 78500 -728.749 284.257 -29.6678 89.3258 -574.952 23.9873 -81.8235 -218.072 174.35 PRESSAVG: 78500 2.67201 -21.4535 -75.1514 -21.4535 -10.5577 -23.3191 -75.1514 -23.3191 -7.6905 GPRESSAVG: 78500 2.32773 -21.2652 -73.4809 -22.537 -8.17045 -23.3502 -76.8364 -21.528 -8.11036 TIMING: 78500 CPU: 674.961, 0.00852798/step Wall: 674.961, 0.00852798/step, 0.050931 hours remaining, 3814.351562 MB of memory in use. ENERGY: 78500 1902.6732 10234.3894 6855.1501 82.4107 -67674.5591 -732.5799 0.0000 0.0000 21789.3686 -27543.1471 307.9641 -49332.5157 -27458.9387 311.0772 -385.2178 -376.4503 311134.7119 -5.1921 -4.6510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 676.692 LDB: ============== END OF LOAD BALANCING =============== 676.693 LDB: =============== DONE WITH MIGRATION ================ 676.694 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 677.029 LDB: Largest compute 110 load 0.037647 is 12.6% of average load 0.298897 LDB: Average compute 0.010246 is 3.4% of average load 0.298897 LDB: TIME 677.032 LOAD: AVG 0.298897 MAX 0.320692 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.35 MB LDB: TIME 677.035 LOAD: AVG 0.298897 MAX 0.320692 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: TIME 677.036 LOAD: AVG 0.298897 MAX 0.315221 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: ============== END OF LOAD BALANCING =============== 677.039 LDB: =============== DONE WITH MIGRATION ================ 677.041 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 -442.271 -198.629 -214.61 -198.629 82.2916 341.024 -214.61 341.024 584.002 GPRESSURE: 79000 -268.459 -206.234 37.3927 -156.178 -5.40349 450.335 -293.746 198.92 573.595 PRESSAVG: 79000 -8.00808 -29.5789 -75.6615 -29.5789 11.6184 -79.903 -75.6615 -79.903 4.90131 GPRESSAVG: 79000 -6.75013 -29.0418 -76.3539 -29.6825 9.94815 -80.359 -75.4574 -80.9495 4.71465 TIMING: 79000 CPU: 679.238, 0.00855357/step Wall: 679.238, 0.00855356/step, 0.0498958 hours remaining, 3814.351562 MB of memory in use. ENERGY: 79000 1851.2882 10417.3882 6893.9121 99.9144 -67549.7773 -759.2604 0.0000 0.0000 21862.9952 -27183.5396 309.0048 -49046.5348 -27072.7441 309.0965 74.6741 99.9108 311761.9345 2.8372 2.6376 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 35.9535 -248.255 47.5176 -248.255 -30.6994 43.4746 47.5176 43.4746 496.208 GPRESSURE: 79500 -104.13 -72.0618 94.1462 -301.788 42.3456 -320.604 34.2367 283.524 511.656 PRESSAVG: 79500 2.30104 -2.55053 -4.30916 -2.55053 -17.7637 -12.6119 -4.30916 -12.6119 14.7634 GPRESSAVG: 79500 0.817566 -0.38514 -3.48093 -3.44888 -15.7507 -13.9499 -3.68793 -11.3147 14.6338 TIMING: 79500 CPU: 683.558, 0.00863985/step Wall: 683.558, 0.00863985/step, 0.0491991 hours remaining, 3814.351562 MB of memory in use. ENERGY: 79500 1881.2930 10350.4109 6901.1908 73.0502 -67956.6230 -448.2165 0.0000 0.0000 21814.9933 -27383.9014 308.3263 -49198.8946 -27420.6117 311.8879 167.1540 149.9572 310298.5816 -0.2331 -0.0998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 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 REASSIGNING VELOCITIES AT STEP 80000 TO 310 KELVIN. PRESSURE: 80000 218.619 125.851 -61.6214 125.851 363.48 160.871 -61.6214 160.871 316.737 GPRESSURE: 80000 146.275 77.2294 -139.64 196.873 400.387 82.278 171.716 197.041 480.399 PRESSAVG: 80000 -12.87 11.9805 19.3325 11.9805 19.1609 -4.40308 19.3325 -4.40308 -6.98679 GPRESSAVG: 80000 -11.6644 11.9596 19.9954 12.8192 20.0906 -3.63205 18.0325 -5.33247 -6.97962 TIMING: 80000 CPU: 688.003, 0.00889097/step Wall: 688.003, 0.00889097/step, 0.0493943 hours remaining, 3814.351562 MB of memory 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 1893.8785 10381.7808 6881.7210 77.8719 -68047.4353 -439.1444 0.0000 0.0000 21921.4344 -27329.8932 309.8307 -49251.3276 -27101.2109 309.6665 299.6120 342.3534 309836.9249 -0.2320 0.4822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 690.594 LDB: ============== END OF LOAD BALANCING =============== 690.594 LDB: =============== DONE WITH MIGRATION ================ 690.595 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 690.938 LDB: Largest compute 828 load 0.038498 is 12.8% of average load 0.300940 LDB: Average compute 0.010272 is 3.4% of average load 0.300940 LDB: TIME 690.941 LOAD: AVG 0.30094 MAX 0.332536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.35 MB LDB: TIME 690.943 LOAD: AVG 0.30094 MAX 0.332536 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: TIME 690.946 LOAD: AVG 0.30094 MAX 0.317413 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: ============== END OF LOAD BALANCING =============== 690.949 LDB: =============== DONE WITH MIGRATION ================ 690.951 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 -135.245 148.212 -248.166 148.212 454.506 107.43 -248.166 107.43 360.183 GPRESSURE: 80500 113.9 20.2908 -261.7 385.954 314.264 86.46 -172.401 -6.546 361.72 PRESSAVG: 80500 -4.42214 25.7483 -36.4805 25.7483 10.4154 -21.474 -36.4805 -21.474 2.67733 GPRESSAVG: 80500 -3.39872 25.436 -36.0312 25.1601 10.1035 -21.736 -36.9577 -19.9899 1.80679 TIMING: 80500 CPU: 692.309, 0.00861155/step Wall: 692.309, 0.00861155/step, 0.0466459 hours remaining, 3814.351562 MB of memory in use. ENERGY: 80500 1959.2808 10425.7471 6894.2821 82.1722 -67761.4198 -614.5509 0.0000 0.0000 22089.9659 -26924.5225 312.2127 -49014.4884 -26678.5798 310.3971 226.4814 263.2947 310976.8620 2.8902 2.8372 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 -317.41 -190.474 119.625 -190.474 -354.469 -144.197 119.625 -144.197 -227.793 GPRESSURE: 81000 -111.242 -136.706 178.867 -216.558 -358.8 65.9003 175.606 -334.751 -321.517 PRESSAVG: 81000 -2.73506 14.3494 -74.3339 14.3494 -0.246052 -70.0564 -74.3339 -70.0564 -5.26678 GPRESSAVG: 81000 -1.46611 14.6418 -74.7271 13.4596 -0.289461 -68.2227 -75.4881 -70.5284 -7.2845 TIMING: 81000 CPU: 696.585, 0.00855083/step Wall: 696.585, 0.00855083/step, 0.0451294 hours remaining, 3814.351562 MB of memory in use. ENERGY: 81000 1939.4713 10390.7646 6849.5610 103.4743 -67595.6942 -864.7690 0.0000 0.0000 21823.0166 -27354.1753 308.4397 -49177.1919 -27277.5457 311.9039 -299.8906 -263.8531 311258.3610 -2.7493 -3.0134 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 433.275 214.251 191.421 214.251 551.174 -312.304 191.421 -312.304 -158.918 GPRESSURE: 81500 483.465 130.104 264.259 291.056 572.944 -296.9 84.4174 -360.12 -126.721 PRESSAVG: 81500 -2.26197 45.9307 -42.6592 45.9307 0.273737 -58.7119 -42.6592 -58.7119 -2.34257 GPRESSAVG: 81500 -1.65764 48.2115 -40.1364 47.8748 -0.0399633 -59.3561 -41.9331 -58.981 -2.35003 TIMING: 81500 CPU: 700.892, 0.00861397/step Wall: 700.892, 0.00861396/step, 0.0442662 hours remaining, 3814.351562 MB of memory in use. ENERGY: 81500 1886.6138 10347.5699 6806.5465 84.7059 -67878.3864 -609.8187 0.0000 0.0000 21897.9186 -27464.8504 309.4983 -49362.7690 -27322.7010 309.3762 275.1773 309.8957 310335.2339 -1.4436 -1.3492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 704.314 LDB: ============== END OF LOAD BALANCING =============== 704.314 LDB: =============== DONE WITH MIGRATION ================ 704.315 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 704.657 LDB: Largest compute 798 load 0.037090 is 12.4% of average load 0.299852 LDB: Average compute 0.010222 is 3.4% of average load 0.299852 LDB: TIME 704.659 LOAD: AVG 0.299852 MAX 0.329164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.35 MB LDB: TIME 704.662 LOAD: AVG 0.299852 MAX 0.329164 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: TIME 704.666 LOAD: AVG 0.299852 MAX 0.316143 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: ============== END OF LOAD BALANCING =============== 704.668 LDB: =============== DONE WITH MIGRATION ================ 704.67 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 379.532 141.061 31.7459 141.061 -376.96 -49.7756 31.7459 -49.7756 852.774 GPRESSURE: 82000 298.427 54.2455 13.6367 191.087 -127.409 -99.655 173.091 -56.5669 780.321 PRESSAVG: 82000 2.13359 57.0468 62.0665 57.0468 -15.3263 -17.5072 62.0665 -17.5072 5.28058 GPRESSAVG: 82000 1.51099 56.4242 62.3156 60.8174 -13.4053 -19.2318 61.3421 -16.3862 3.87053 TIMING: 82000 CPU: 705.17, 0.00855697/step Wall: 705.17, 0.00855697/step, 0.0427848 hours remaining, 3814.351562 MB of memory in use. ENERGY: 82000 1843.0965 10358.5023 6887.3200 79.3667 -67879.4379 -509.9356 0.0000 0.0000 22021.8614 -27199.2266 311.2501 -49221.0880 -26969.2520 309.6467 285.1154 317.1131 310269.1395 -2.6374 -2.6746 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 -291.143 -197.429 185.606 -197.429 140.654 350.975 185.606 350.975 -1542.99 GPRESSURE: 82500 -376.897 -213.441 148.186 -83.6741 263.485 217.461 72.9212 228.339 -1525.93 PRESSAVG: 82500 -3.16144 94.9394 52.0964 94.9394 -2.6371 -8.97671 52.0964 -8.97671 5.68126 GPRESSAVG: 82500 -2.10933 92.5036 52.3285 95.6947 -2.31118 -10.1471 50.8301 -8.59779 5.34684 TIMING: 82500 CPU: 709.473, 0.00860626/step Wall: 709.473, 0.00860626/step, 0.041836 hours remaining, 3814.351562 MB of memory in use. ENERGY: 82500 1910.4616 10359.3985 6846.6757 78.0684 -67645.4339 -777.8866 0.0000 0.0000 21876.6905 -27352.0258 309.1983 -49228.7162 -27280.8910 310.6487 -564.4928 -546.4486 310980.3358 -0.0391 0.3088 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 -766.668 215.093 -124.054 215.093 -169.162 -75.8514 -124.054 -75.8514 633.729 GPRESSURE: 83000 -618.855 349.845 -51.7787 240.449 -284.114 -120.801 -61.6177 262.438 706.104 PRESSAVG: 83000 4.16452 120.117 26.8131 120.117 4.62986 36.5964 26.8131 36.5964 18.6313 GPRESSAVG: 83000 4.04226 120.467 29.0921 120.203 3.10361 38.734 23.8062 37.9442 17.9255 TIMING: 83000 CPU: 713.98, 0.00901406/step Wall: 713.98, 0.00901407/step, 0.0425664 hours remaining, 3814.351562 MB of memory in use. ENERGY: 83000 1919.0087 10430.1160 6902.6473 75.8296 -67828.3016 -596.3599 0.0000 0.0000 21904.4636 -27192.5963 309.5909 -49097.0599 -26999.9518 309.9933 -100.7004 -65.6216 310744.5482 9.1419 8.3571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 718.289 LDB: ============== END OF LOAD BALANCING =============== 718.289 LDB: =============== DONE WITH MIGRATION ================ 718.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 718.633 LDB: Largest compute 2907 load 0.039273 is 13.1% of average load 0.298932 LDB: Average compute 0.010239 is 3.4% of average load 0.298932 LDB: TIME 718.635 LOAD: AVG 0.298932 MAX 0.329539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.35 MB LDB: TIME 718.638 LOAD: AVG 0.298932 MAX 0.329539 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: TIME 718.643 LOAD: AVG 0.298932 MAX 0.315265 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: ============== END OF LOAD BALANCING =============== 718.645 LDB: =============== DONE WITH MIGRATION ================ 718.647 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 572.483 -140.224 157.489 -140.224 -488.525 -186.236 157.489 -186.236 0.463827 GPRESSURE: 83500 487.176 -97.7166 129.815 -130.277 -307.474 -14.8297 31.6024 -275.027 -137.564 PRESSAVG: 83500 4.31938 16.2878 57.8259 16.2878 0.592022 -5.52695 57.8259 -5.52695 2.16779 GPRESSAVG: 83500 3.19453 15.0161 56.6618 16.294 2.16429 -5.42051 56.0958 -4.45851 -0.0210902 TIMING: 83500 CPU: 718.289, 0.00861711/step Wall: 718.289, 0.00861711/step, 0.0394951 hours remaining, 3814.351562 MB of memory in use. ENERGY: 83500 1883.0803 10291.4526 6883.4967 77.7372 -67701.5192 -673.4970 0.0000 0.0000 21809.3892 -27429.8602 308.2471 -49239.2494 -27246.6082 309.5641 28.1408 14.0460 311528.8933 2.3597 1.7792 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 453.762 -127.793 -80.2799 -127.793 -454.767 -129.829 -80.2799 -129.829 -502.116 GPRESSURE: 84000 397.014 -236.613 -26.4168 -90.793 -367.138 -107.136 121.793 -212.177 -446.077 PRESSAVG: 84000 -4.45944 6.33864 -17.6641 6.33864 -0.188543 -13.7384 -17.6641 -13.7384 -10.7185 GPRESSAVG: 84000 -5.80963 5.93437 -19.7441 5.76887 -0.641464 -15.4585 -17.5841 -14.2534 -9.96218 TIMING: 84000 CPU: 722.548, 0.00851854/step Wall: 722.548, 0.00851854/step, 0.0378602 hours remaining, 3814.351562 MB of memory in use. ENERGY: 84000 1865.2047 10407.5331 6893.7030 101.6125 -67816.8420 -605.4580 0.0000 0.0000 21946.7532 -27207.4935 310.1886 -49154.2467 -27008.0907 309.5670 -167.7072 -138.7337 311783.4913 -5.1222 -5.4711 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 -395.34 187.68 -232.296 187.68 -79.2885 590.378 -232.296 590.378 60.5057 GPRESSURE: 84500 -249.127 188.512 -103.735 341.04 -100.923 457.375 -133.693 510.419 42.968 PRESSAVG: 84500 -0.455113 69.5754 -23.8343 69.5754 -9.51231 -18.494 -23.8343 -18.494 9.6053 GPRESSAVG: 84500 1.0752 65.9708 -22.5761 68.4865 -10.3266 -18.6867 -26.6396 -18.7999 8.71848 TIMING: 84500 CPU: 726.841, 0.00858499/step Wall: 726.841, 0.00858499/step, 0.0369632 hours remaining, 3814.351562 MB of memory in use. ENERGY: 84500 1820.6313 10371.7164 6902.6173 92.7032 -67632.8652 -651.1288 0.0000 0.0000 21873.0469 -27223.2788 309.1468 -49096.3257 -27027.4319 310.2923 -138.0411 -102.3608 310221.6976 -0.1207 -0.1776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 732.02 LDB: ============== END OF LOAD BALANCING =============== 732.02 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 732.022 LDB: ============= START OF LOAD BALANCING ============== 732.366 LDB: Largest compute 99 load 0.037896 is 12.6% of average load 0.300059 LDB: Average compute 0.010224 is 3.4% of average load 0.300059 LDB: TIME 732.37 LOAD: AVG 0.300059 MAX 0.327699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.35 MB LDB: TIME 732.371 LOAD: AVG 0.300059 MAX 0.327699 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: TIME 732.376 LOAD: AVG 0.300059 MAX 0.316481 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: ============== END OF LOAD BALANCING =============== 732.379 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 732.382 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 313.22 223.031 -64.6789 223.031 370.447 -46.5169 -64.6789 -46.5169 378.908 GPRESSURE: 85000 361.18 129.093 -85.9455 207.191 224.408 -201.06 -166.447 -92.06 459.703 PRESSAVG: 85000 16.1201 13.5088 -4.14245 13.5088 12.7318 24.2226 -4.14245 24.2226 26.6943 GPRESSAVG: 85000 17.1795 12.0197 -5.04592 14.0085 10.6202 23.4985 -1.54328 24.2736 26.0504 TIMING: 85000 CPU: 731.196, 0.00871114/step Wall: 731.196, 0.00871114/step, 0.0362964 hours remaining, 3814.351562 MB of memory 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 1830.7495 10348.3204 6865.7248 75.6168 -67827.6783 -536.8564 0.0000 0.0000 21757.9083 -27486.2150 307.5195 -49244.1232 -27456.5940 310.4865 354.1915 348.4307 310486.5609 18.5154 17.9500 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 117.08 113.966 -270.331 113.966 53.6779 248.324 -270.331 248.324 -47.3956 GPRESSURE: 85500 240.295 287.354 -260.162 -123.183 -61.5416 120.365 -28.9375 385.305 87.3658 PRESSAVG: 85500 -13.0313 26.7308 68.2894 26.7308 -18.3974 74.3473 68.2894 74.3473 5.50427 GPRESSAVG: 85500 -13.9484 27.7896 68.2925 27.4522 -17.5198 73.514 68.9122 74.7664 6.42874 TIMING: 85500 CPU: 735.51, 0.00862788/step Wall: 735.51, 0.00862788/step, 0.0347512 hours remaining, 3814.351562 MB of memory in use. ENERGY: 85500 1851.3876 10279.4550 6874.7684 94.3848 -67870.8894 -654.1833 0.0000 0.0000 21945.6780 -27479.3989 310.1734 -49425.0769 -27218.4464 308.7245 41.1209 88.7063 310650.3226 -8.6415 -8.3465 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 -143.262 -171.062 -159.872 -171.062 371.042 41.3827 -159.872 41.3827 325.704 GPRESSURE: 86000 -109.714 -222.66 -328.588 -178.228 453.875 30.6698 -321.039 205.726 376.864 PRESSAVG: 86000 -5.09822 36.7348 13.9312 36.7348 8.75916 49.7432 13.9312 49.7432 -20.5955 GPRESSAVG: 86000 -5.59181 37.1504 14.0699 36.9368 10.1676 51.1 12.5577 46.9586 -19.5219 TIMING: 86000 CPU: 739.854, 0.00868766/step Wall: 739.854, 0.00868766/step, 0.0337853 hours remaining, 3814.351562 MB of memory in use. ENERGY: 86000 1804.4191 10415.7375 6806.5368 96.3421 -67732.7594 -665.5638 0.0000 0.0000 21983.7754 -27291.5123 310.7118 -49275.2877 -26967.5009 308.0529 184.4950 240.3415 310715.4895 -5.6449 -4.9820 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 -289.467 112.359 237.52 112.359 -488.598 -223.273 237.52 -223.273 301.266 GPRESSURE: 86500 -472.839 140.342 462.856 -94.1584 -300.519 -171.939 27.0884 -120.772 318.98 PRESSAVG: 86500 0.571956 -0.24249 32.5825 -0.24249 -16.7875 70.1664 32.5825 70.1664 10.4825 GPRESSAVG: 86500 -0.992342 1.51826 34.7627 -1.9818 -15.2371 68.2131 32.3261 71.8367 10.3895 TIMING: 86500 CPU: 744.21, 0.00871201/step Wall: 744.21, 0.00871201/step, 0.03267 hours remaining, 3814.351562 MB of memory in use. ENERGY: 86500 1881.9146 10281.1305 6852.8649 88.5635 -67614.3946 -607.2955 0.0000 0.0000 21794.8237 -27322.3929 308.0412 -49117.2165 -27193.9277 310.6014 -158.9329 -151.4593 311736.3506 -1.9110 -1.9466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 745.941 LDB: ============== END OF LOAD BALANCING =============== 745.941 LDB: =============== DONE WITH MIGRATION ================ 745.942 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 746.281 LDB: Largest compute 2920 load 0.038699 is 13.0% of average load 0.297917 LDB: Average compute 0.010231 is 3.4% of average load 0.297917 LDB: TIME 746.284 LOAD: AVG 0.297917 MAX 0.329112 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.35 MB LDB: TIME 746.286 LOAD: AVG 0.297917 MAX 0.329112 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: TIME 746.29 LOAD: AVG 0.297917 MAX 0.314247 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: ============== END OF LOAD BALANCING =============== 746.293 LDB: =============== DONE WITH MIGRATION ================ 746.295 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 87000 TO 310 KELVIN. PRESSURE: 87000 419.199 -160.892 36.2907 -160.892 -98.7995 -147.745 36.2907 -147.745 323.189 GPRESSURE: 87000 444.363 -127.223 -1.26647 -61.8911 -153.534 -12.4692 -17.5707 -279.13 381.803 PRESSAVG: 87000 -6.47148 -26.4375 35.6036 -26.4375 6.24498 -16.4445 35.6036 -16.4445 4.96732 GPRESSAVG: 87000 -7.01181 -25.8111 37.8028 -24.4595 6.02897 -16.834 34.9894 -17.6642 5.78762 TIMING: 87000 CPU: 748.477, 0.00853501/step Wall: 748.477, 0.00853501/step, 0.0308209 hours remaining, 3814.351562 MB of memory in use. ENERGY: 87000 1815.2321 10304.3268 6910.0277 77.3174 -67525.7343 -742.3606 0.0000 0.0000 21985.4914 -27175.6994 310.7361 -49161.1908 -27049.1995 310.7313 214.5298 224.2107 310268.9832 1.5803 1.6016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 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 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 70.8717 92.1592 137.779 92.1592 629.527 -10.0241 137.779 -10.0241 -491.783 GPRESSURE: 87500 231.898 84.5048 240.394 38.3524 471.984 44.793 39.2405 -221.249 -507.631 PRESSAVG: 87500 -4.44621 -4.57814 28.3099 -4.57814 3.68254 -27.3314 28.3099 -27.3314 3.73437 GPRESSAVG: 87500 -4.95413 -6.86081 29.795 -4.91062 1.75611 -30.05 28.6472 -25.1841 4.60365 TIMING: 87500 CPU: 752.815, 0.0086757/step Wall: 752.815, 0.00867571/step, 0.030124 hours remaining, 3814.351562 MB of memory in use. ENERGY: 87500 1838.5556 10399.7633 6845.0865 85.4420 -67882.8522 -637.8676 0.0000 0.0000 21804.7413 -27547.1311 308.1814 -49351.8724 -27468.6601 309.8197 69.5384 65.4170 309989.3009 0.9902 0.4685 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 -435.63 140.807 143.329 140.807 -341.627 -422.418 143.329 -422.418 251.536 GPRESSURE: 88000 -387.432 -27.0643 67.0069 173.512 -288.669 -407.403 183.152 -481.645 230.428 PRESSAVG: 88000 15.9003 -16.7532 6.71631 -16.7532 7.17058 -27.7406 6.71631 -27.7406 -6.39317 GPRESSAVG: 88000 14.8114 -15.7099 6.67046 -17.5616 6.02271 -25.3335 8.19412 -25.9905 -7.80537 TIMING: 88000 CPU: 757.203, 0.00877641/step Wall: 757.203, 0.00877641/step, 0.0292547 hours remaining, 3814.351562 MB of memory in use. ENERGY: 88000 1877.9608 10388.9669 6873.5073 89.5249 -67633.5122 -768.0587 0.0000 0.0000 22070.3052 -27101.3058 311.9348 -49171.6110 -26856.8191 309.7905 -175.2403 -148.5575 310523.8195 5.5592 4.3429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 759.786 LDB: ============== END OF LOAD BALANCING =============== 759.786 LDB: =============== DONE WITH MIGRATION ================ 759.787 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 760.132 LDB: Largest compute 1730 load 0.037322 is 12.5% of average load 0.299267 LDB: Average compute 0.010251 is 3.4% of average load 0.299267 LDB: TIME 760.135 LOAD: AVG 0.299267 MAX 0.32988 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.35 MB LDB: TIME 760.138 LOAD: AVG 0.299267 MAX 0.32988 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: TIME 760.142 LOAD: AVG 0.299267 MAX 0.315513 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: ============== END OF LOAD BALANCING =============== 760.145 LDB: =============== DONE WITH MIGRATION ================ 760.147 Info: useSync: 1 useProxySync: 0 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 580.433 203.603 154.899 203.603 213.168 -118.083 154.899 -118.083 846.873 GPRESSURE: 88500 634.147 -121.237 -40.9476 346.362 346.79 8.71857 299.551 -301.659 664.226 PRESSAVG: 88500 -6.20323 5.42385 -10.335 5.42385 22.8257 53.6138 -10.335 53.6138 -4.95442 GPRESSAVG: 88500 -6.52499 5.27164 -9.69742 3.32543 21.2095 51.7327 -8.72929 53.6278 -5.57058 TIMING: 88500 CPU: 761.553, 0.00869987/step Wall: 761.553, 0.00869987/step, 0.0277913 hours remaining, 3814.351562 MB of memory in use. ENERGY: 88500 1840.7492 10316.7526 6846.5653 85.1092 -67778.7180 -697.1500 0.0000 0.0000 21874.4098 -27512.2819 309.1661 -49386.6917 -27392.3199 310.3377 546.8244 548.3877 310245.1166 3.8893 3.0380 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 -340.729 -173.856 243.341 -173.856 344.458 -84.9066 243.341 -84.9066 -122.924 GPRESSURE: 89000 -387.587 -131.941 275.904 -171.602 419.282 57.7922 161.876 -152.725 -94.6548 PRESSAVG: 89000 11.5548 15.1365 -32.6929 15.1365 -0.640377 18.7153 -32.6929 18.7153 -13.166 GPRESSAVG: 89000 11.5379 15.2197 -32.5659 16.3788 -0.343713 18.4309 -32.7894 17.7216 -12.6964 TIMING: 89000 CPU: 765.892, 0.00867748/step Wall: 765.892, 0.00867748/step, 0.0265145 hours remaining, 3814.351562 MB of memory in use. ENERGY: 89000 1907.7819 10230.4325 6930.6369 89.9965 -68112.6860 -487.8760 0.0000 0.0000 21908.5307 -27533.1834 309.6483 -49441.7141 -27440.7137 309.7523 -39.7315 -20.9866 310667.0957 -0.7505 -0.5007 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 427.917 -23.6559 195.905 -23.6559 482.009 202.687 195.905 202.687 -126.531 GPRESSURE: 89500 363.109 68.4759 35.1803 -53.6908 517.962 227.859 139.541 237.264 -59.5282 PRESSAVG: 89500 3.93237 -19.5687 -6.35402 -19.5687 -7.16258 37.5021 -6.35402 37.5021 9.34533 GPRESSAVG: 89500 3.05129 -19.7029 -5.23677 -17.7963 -5.15554 35.7436 -8.7931 38.5354 9.80404 TIMING: 89500 CPU: 770.191, 0.00859753/step Wall: 770.191, 0.00859753/step, 0.0250761 hours remaining, 3814.351562 MB of memory in use. ENERGY: 89500 1887.0094 10227.4558 6880.2324 84.5867 -68208.3678 -353.6016 0.0000 0.0000 21728.8483 -27753.8368 307.1088 -49482.6851 -27727.9035 308.4759 261.1318 273.8476 309790.9768 2.0384 2.5666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 773.641 LDB: ============== END OF LOAD BALANCING =============== 773.642 LDB: =============== DONE WITH MIGRATION ================ 773.643 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 773.988 LDB: Largest compute 111 load 0.037903 is 12.7% of average load 0.299423 LDB: Average compute 0.010262 is 3.4% of average load 0.299423 LDB: TIME 773.991 LOAD: AVG 0.299423 MAX 0.333683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.35 MB LDB: TIME 773.994 LOAD: AVG 0.299423 MAX 0.333683 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: TIME 773.997 LOAD: AVG 0.299423 MAX 0.315677 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.35 MB LDB: ============== END OF LOAD BALANCING =============== 774 LDB: =============== DONE WITH MIGRATION ================ 774.002 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 28.9055 -313.425 -164.881 -313.425 -500.804 -165.229 -164.881 -165.229 684.953 GPRESSURE: 90000 -108.683 -404.304 -360.114 -304.333 -236.646 -40.4919 -175.296 -217.554 576.071 PRESSAVG: 90000 11.232 -8.30299 27.8964 -8.30299 -1.85893 2.92634 27.8964 2.92634 0.634479 GPRESSAVG: 90000 9.58477 -10.0725 26.1291 -9.25227 -1.37005 2.93741 30.4269 3.37343 0.773994 TIMING: 90000 CPU: 774.492, 0.00860131/step Wall: 774.492, 0.00860131/step, 0.0238925 hours remaining, 3814.351562 MB of memory 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 1819.9278 10289.4661 6888.7248 88.5381 -67856.6334 -709.8569 0.0000 0.0000 21755.9040 -27723.9295 307.4912 -49479.8335 -27610.8693 308.5651 71.0181 76.9138 310332.6939 3.3358 2.9962 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 -628.259 110.995 -10.0198 110.995 276.908 443.885 -10.0198 443.885 -211.099 GPRESSURE: 90500 -462.315 66.1478 -59.5059 90.0132 192.956 236.942 -67.2675 441.598 -199.647 PRESSAVG: 90500 -4.04279 -5.78296 -34.7399 -5.78296 -4.40405 4.31041 -34.7399 4.31041 2.37202 GPRESSAVG: 90500 -3.39735 -5.76105 -35.1392 -6.4687 -4.07668 5.52133 -33.2296 3.51208 2.26885 TIMING: 90500 CPU: 778.789, 0.00859575/step Wall: 778.789, 0.00859575/step, 0.0226832 hours remaining, 3820.351562 MB of memory in use. ENERGY: 90500 1935.5047 10206.0290 6903.6306 86.5705 -68071.2523 -602.2983 0.0000 0.0000 21765.9363 -27775.8794 307.6330 -49541.8157 -27613.8039 307.6978 -187.4836 -156.3354 309741.4629 -2.0249 -1.7351 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 -157.907 195.832 106.531 195.832 -535.157 -177.524 106.531 -177.524 -324.839 GPRESSURE: 91000 -219.343 238.646 166.082 149.443 -506.137 -37.9119 110.198 -128.927 -200.218 PRESSAVG: 91000 8.46445 -21.2302 -86.4946 -21.2302 -0.386867 4.4336 -86.4946 4.4336 -5.41414 GPRESSAVG: 91000 9.67177 -19.7225 -86.4973 -25.0749 -1.11817 3.35326 -85.8563 3.62773 -5.52453 TIMING: 91000 CPU: 783.182, 0.00878538/step Wall: 783.182, 0.00878538/step, 0.0219635 hours remaining, 3820.351562 MB of memory in use. ENERGY: 91000 1986.5485 10264.8340 6910.8623 82.6678 -67834.8184 -660.5281 0.0000 0.0000 21958.2567 -27292.1773 310.3511 -49250.4340 -27118.1857 309.4421 -339.3011 -308.5659 310369.4909 0.8878 1.0097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 787.495 LDB: ============== END OF LOAD BALANCING =============== 787.496 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 787.498 LDB: ============= START OF LOAD BALANCING ============== 787.842 LDB: Largest compute 3141 load 0.039752 is 13.3% of average load 0.298939 LDB: Average compute 0.010225 is 3.4% of average load 0.298939 LDB: TIME 787.844 LOAD: AVG 0.298939 MAX 0.323596 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.35 MB LDB: TIME 787.847 LOAD: AVG 0.298939 MAX 0.323596 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3820.35 MB LDB: TIME 787.85 LOAD: AVG 0.298939 MAX 0.31506 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3820.35 MB LDB: ============== END OF LOAD BALANCING =============== 787.853 LDB: =============== DONE WITH MIGRATION ================ 787.855 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 -273.511 577.802 82.6367 577.802 -306.28 -89.8805 82.6367 -89.8805 -340.742 GPRESSURE: 91500 -214.827 582.193 166.694 381.763 -355.23 -79.9649 -77.5535 -45.8296 -291.59 PRESSAVG: 91500 -3.24957 5.48062 -19.4862 5.48062 -9.175 -5.13483 -19.4862 -5.13483 -0.320186 GPRESSAVG: 91500 -2.67108 7.55725 -21.1264 1.96176 -9.19796 -6.33878 -19.4082 -3.78526 -0.124047 TIMING: 91500 CPU: 787.501, 0.00863809/step Wall: 787.501, 0.00863809/step, 0.0203955 hours remaining, 3820.351562 MB of memory in use. ENERGY: 91500 1892.9316 10450.5124 6909.6840 89.6742 -67797.5914 -701.6647 0.0000 0.0000 21984.8326 -27171.6212 310.7268 -49156.4538 -27039.9035 310.6878 -306.8440 -287.2155 310519.2109 -4.2483 -3.9977 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 265.278 -218.174 65.4544 -218.174 229.266 141.5 65.4544 141.5 523.176 GPRESSURE: 92000 246.487 -247.154 164.71 -135.622 167.714 0.684203 -53.8097 218.968 662.875 PRESSAVG: 92000 -15.9328 49.1611 3.0144 49.1611 3.02891 -28.7648 3.0144 -28.7648 3.61855 GPRESSAVG: 92000 -15.4584 47.2595 5.19717 50.67 4.92405 -28.2786 1.95984 -27.6098 3.7753 TIMING: 92000 CPU: 791.768, 0.00853387/step Wall: 791.768, 0.00853387/step, 0.0189642 hours remaining, 3820.351562 MB of memory in use. ENERGY: 92000 1837.6895 10315.0267 6905.6530 84.6386 -67888.7872 -472.8769 0.0000 0.0000 22082.7898 -27135.8666 312.1113 -49218.6564 -26874.6715 310.8193 339.2403 359.0256 309755.5403 -3.0951 -2.2530 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 280.485 90.2324 -77.6243 90.2324 -109.883 -102.671 -77.6243 -102.671 -1141.23 GPRESSURE: 92500 378.294 -40.4161 -137.791 71.5844 -360.238 -122.458 -61.5726 -251.641 -961.253 PRESSAVG: 92500 -1.29502 46.9353 -76.5605 46.9353 1.1944 -90.2911 -76.5605 -90.2911 7.65524 GPRESSAVG: 92500 0.202546 47.7403 -78.2719 46.0312 1.48875 -89.0216 -77.2251 -90.8941 8.23101 TIMING: 92500 CPU: 796.253, 0.00897036/step Wall: 796.253, 0.00897036/step, 0.0186883 hours remaining, 3820.351562 MB of memory in use. ENERGY: 92500 1891.7456 10188.3855 6857.0616 88.7974 -67674.0377 -767.5117 0.0000 0.0000 22011.1582 -27404.4011 311.0988 -49415.5593 -27174.3468 310.6434 -323.5418 -314.3990 310057.9169 2.5182 3.3074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 801.414 LDB: ============== END OF LOAD BALANCING =============== 801.414 LDB: =============== DONE WITH MIGRATION ================ 801.415 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 801.76 LDB: Largest compute 3125 load 0.040963 is 13.7% of average load 0.299111 LDB: Average compute 0.010253 is 3.4% of average load 0.299111 LDB: TIME 801.763 LOAD: AVG 0.299111 MAX 0.324966 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.35 MB LDB: TIME 801.765 LOAD: AVG 0.299111 MAX 0.324966 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3820.35 MB LDB: TIME 801.77 LOAD: AVG 0.299111 MAX 0.3154 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3820.35 MB LDB: ============== END OF LOAD BALANCING =============== 801.772 LDB: =============== DONE WITH MIGRATION ================ 801.775 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 -305.717 -127.887 10.0458 -127.887 -385.221 -6.58666 10.0458 -6.58666 -218.41 GPRESSURE: 93000 -497.612 -43.1135 -143.748 -65.99 -227.29 -37.4019 138.056 137.8 -109.692 PRESSAVG: 93000 -15.6355 18.2662 11.0651 18.2662 -2.53297 1.00979 11.0651 1.00979 -2.10663 GPRESSAVG: 93000 -16.7404 21.915 9.51887 18.2794 0.350508 0.998131 8.51325 1.30561 -4.46788 TIMING: 93000 CPU: 800.568, 0.00862975/step Wall: 800.568, 0.00862975/step, 0.0167801 hours remaining, 3820.351562 MB of memory in use. ENERGY: 93000 1851.9764 10420.3962 6898.5225 93.9608 -67803.8268 -785.6888 0.0000 0.0000 22023.3225 -27301.3372 311.2708 -49324.6597 -27150.8688 310.0644 -303.1161 -278.1981 309619.8374 -6.7584 -6.9526 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 233.017 65.2882 -174.229 65.2882 243.972 14.3077 -174.229 14.3077 745.015 GPRESSURE: 93500 199.262 -36.4579 -146.449 -172.057 407.136 -33.3807 -41.0724 -215.588 701.765 PRESSAVG: 93500 8.55841 56.766 -37.6156 56.766 20.1297 -62.8264 -37.6156 -62.8264 7.73569 GPRESSAVG: 93500 8.79171 57.0278 -36.8525 58.6693 20.1391 -63.6412 -38.5824 -62.3911 5.79711 TIMING: 93500 CPU: 804.809, 0.00848189/step Wall: 804.809, 0.00848189/step, 0.0153145 hours remaining, 3820.351562 MB of memory in use. ENERGY: 93500 1852.5286 10237.5322 6887.7800 81.2432 -67877.3038 -493.0349 0.0000 0.0000 22106.6694 -27204.5853 312.4488 -49311.2547 -26923.8241 310.9923 407.3348 436.0544 311114.1069 12.1413 11.5760 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 -10.9843 -88.8634 -671.983 -88.8634 -761.12 -155.31 -671.983 -155.31 -348.541 GPRESSURE: 94000 -101.732 -280.63 -610.865 -69.9902 -598.505 -277.482 -543.172 94.5084 -340.991 PRESSAVG: 94000 3.17727 -48.4156 -50.7918 -48.4156 14.2687 -39.2274 -50.7918 -39.2274 4.33416 GPRESSAVG: 94000 3.0893 -48.6983 -50.6841 -45.3751 15.4586 -39.7187 -49.5677 -37.5064 4.09251 TIMING: 94000 CPU: 809.105, 0.00859228/step Wall: 809.105, 0.00859228/step, 0.0143205 hours remaining, 3820.351562 MB of memory in use. ENERGY: 94000 1864.3808 10270.0539 6877.0044 82.4237 -67560.0308 -820.4756 0.0000 0.0000 22014.3555 -27272.2881 311.1440 -49286.6436 -27071.6001 310.8553 -373.5483 -347.0758 310873.9686 7.2600 7.5468 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 -69.8093 -171.601 121.219 -171.601 -432.099 -111.126 121.219 -111.126 167.188 GPRESSURE: 94500 -71.6609 -189.93 51.8329 -305.17 -270.034 -71.6335 72.3819 -40.7748 90.5085 PRESSAVG: 94500 -2.3333 -55.3426 -9.97737 -55.3426 12.8401 19.9797 -9.97737 19.9797 1.44154 GPRESSAVG: 94500 -0.93691 -53.3168 -10.8966 -58.2473 15.105 20.4104 -10.263 21.5342 1.29541 TIMING: 94500 CPU: 813.42, 0.00863039/step Wall: 813.42, 0.00863039/step, 0.0131853 hours remaining, 3820.351562 MB of memory in use. ENERGY: 94500 1929.2603 10345.6847 6882.6433 95.6031 -67606.5529 -738.5408 0.0000 0.0000 22108.3443 -26983.5580 312.4724 -49091.9023 -26761.0113 310.7374 -111.5736 -83.7289 310979.3747 3.9828 5.1545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 815.152 LDB: ============== END OF LOAD BALANCING =============== 815.152 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 815.154 LDB: ============= START OF LOAD BALANCING ============== 815.495 LDB: Largest compute 99 load 0.038429 is 12.9% of average load 0.298829 LDB: Average compute 0.010247 is 3.4% of average load 0.298829 LDB: TIME 815.498 LOAD: AVG 0.298829 MAX 0.32549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.35 MB LDB: TIME 815.501 LOAD: AVG 0.298829 MAX 0.32549 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3820.35 MB LDB: TIME 815.504 LOAD: AVG 0.298829 MAX 0.315133 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3820.35 MB LDB: ============== END OF LOAD BALANCING =============== 815.507 LDB: =============== DONE WITH MIGRATION ================ 815.51 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 107.714 -68.7863 4.47564 -68.7863 342.375 274.332 4.47564 274.332 262.044 GPRESSURE: 95000 154.77 -115.81 -1.5484 -80.1999 339.348 274.291 -6.43944 165.179 207.736 PRESSAVG: 95000 12.11 -68.7103 4.8504 -68.7103 0.0840736 -50.8019 4.8504 -50.8019 4.79464 GPRESSAVG: 95000 10.7046 -66.3842 5.63678 -68.7043 -0.293432 -50.565 4.18009 -50.7413 3.22044 TIMING: 95000 CPU: 817.836, 0.00883189/step Wall: 817.836, 0.00883189/step, 0.0122665 hours remaining, 3820.351562 MB of memory 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 1899.1623 10322.6941 6848.3527 80.3673 -68108.2567 -401.3220 0.0000 0.0000 22113.9488 -27245.0535 312.5517 -49359.0023 -27034.6407 310.6045 237.3778 233.9512 311330.5205 5.6629 4.5439 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 -599.99 -289.52 45.312 -289.52 278.18 -214.914 45.312 -214.914 -575.169 GPRESSURE: 95500 -365.206 -199.995 104.918 -326.777 245.808 -251.754 28.3252 -172.945 -614.263 PRESSAVG: 95500 14.2912 -30.7003 -14.1958 -30.7003 -1.54164 -50.0271 -14.1958 -50.0271 9.9432 GPRESSAVG: 95500 12.7309 -32.7619 -15.399 -29.9122 -3.28686 -49.066 -8.90534 -50.4993 10.9822 TIMING: 95500 CPU: 822.072, 0.00847149/step Wall: 822.072, 0.00847149/step, 0.0105894 hours remaining, 3820.351562 MB of memory in use. ENERGY: 95500 1873.4870 10286.6636 6836.1609 81.0308 -67902.6561 -643.1427 0.0000 0.0000 22062.4603 -27405.9964 311.8239 -49468.4567 -27165.6114 309.0731 -298.9931 -244.5538 310500.7772 7.5643 6.8087 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 -733.865 5.88826 96.3556 5.88826 -175.203 -97.5276 96.3556 -97.5276 -425.483 GPRESSURE: 96000 -562.557 12.1539 12.7073 -60.3772 -151.561 -144.851 83.9559 -190.542 -527.479 PRESSAVG: 96000 -7.60068 43.1719 -43.6155 43.1719 0.720029 -33.7855 -43.6155 -33.7855 24.358 GPRESSAVG: 96000 -9.73114 40.952 -43.0216 44.2763 1.6775 -33.4318 -41.573 -33.064 24.4952 TIMING: 96000 CPU: 826.332, 0.00852015/step Wall: 826.332, 0.00852015/step, 0.00946683 hours remaining, 3820.351562 MB of memory in use. ENERGY: 96000 1872.4010 10290.7164 6883.6645 89.1165 -67709.1281 -814.4872 0.0000 0.0000 21916.7718 -27470.9451 309.7648 -49387.7169 -27296.1912 309.1018 -444.8506 -413.8654 310653.9228 5.8258 5.4805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 828.909 LDB: ============== END OF LOAD BALANCING =============== 828.909 LDB: =============== DONE WITH MIGRATION ================ 828.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 829.25 LDB: Largest compute 2906 load 0.039925 is 13.3% of average load 0.299348 LDB: Average compute 0.010217 is 3.4% of average load 0.299348 LDB: TIME 829.253 LOAD: AVG 0.299348 MAX 0.326858 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.35 MB LDB: TIME 829.255 LOAD: AVG 0.299348 MAX 0.326858 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3820.35 MB LDB: TIME 829.259 LOAD: AVG 0.299348 MAX 0.315764 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3820.35 MB LDB: ============== END OF LOAD BALANCING =============== 829.262 LDB: =============== DONE WITH MIGRATION ================ 829.265 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 586.643 -60.8376 201.625 -60.8376 -101.835 106.69 201.625 106.69 -296.88 GPRESSURE: 96500 551.85 79.5433 111.493 -23.138 -226.206 35.8037 117.245 -105.505 -111.89 PRESSAVG: 96500 6.02366 34.9753 5.14832 34.9753 16.9736 -29.9768 5.14832 -29.9768 14.9277 GPRESSAVG: 96500 6.19307 35.3646 3.75427 31.9187 17.7423 -29.7019 4.00431 -31.9703 14.652 TIMING: 96500 CPU: 830.6, 0.00853539/step Wall: 830.6, 0.00853539/step, 0.0082983 hours remaining, 3820.351562 MB of memory in use. ENERGY: 96500 1900.1077 10399.5103 6887.1200 90.1265 -67776.1630 -683.9421 0.0000 0.0000 21945.0244 -27238.2163 310.1641 -49183.2407 -27030.9212 309.9711 62.6425 71.2515 309908.1637 12.6417 12.8625 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 581.994 -63.043 -134.147 -63.043 1021.41 -291.554 -134.147 -291.554 347.537 GPRESSURE: 97000 635.87 -23.6721 104.164 -145.717 1058.85 -437.092 -113.539 -133.157 397.391 PRESSAVG: 97000 -8.22007 37.1913 15.3013 37.1913 -9.01042 23.7398 15.3013 23.7398 -2.84609 GPRESSAVG: 97000 -7.44283 38.249 16.5498 37.6452 -8.94285 25.9448 14.7443 23.0572 -4.2784 TIMING: 97000 CPU: 834.849, 0.00849831/step Wall: 834.849, 0.00849831/step, 0.00708193 hours remaining, 3820.351562 MB of memory in use. ENERGY: 97000 1885.6827 10321.7258 6873.1963 76.7477 -67704.8808 -620.2501 0.0000 0.0000 21769.9672 -27397.8112 307.6899 -49167.7783 -27295.9275 310.1340 650.3146 697.3707 310161.6312 -6.6922 -6.8880 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 -376.516 -246.269 136.792 -246.269 -1117.05 134.572 136.792 134.572 86.6103 GPRESSURE: 97500 -334.998 -160.514 246.35 -223.755 -949.616 83.7607 21.2531 255.16 -77.374 PRESSAVG: 97500 -4.43702 22.6646 -26.8279 22.6646 5.70672 -2.40077 -26.8279 -2.40077 -12.0448 GPRESSAVG: 97500 -5.52527 21.797 -26.9749 21.439 8.07665 -1.71799 -25.9274 -1.23813 -13.411 TIMING: 97500 CPU: 839.097, 0.00849674/step Wall: 839.097, 0.00849674/step, 0.00590051 hours remaining, 3820.351562 MB of memory in use. ENERGY: 97500 1868.8340 10259.1874 6876.6841 85.6612 -67944.7009 -704.2527 0.0000 0.0000 22088.4584 -27470.1285 312.1914 -49558.5869 -27247.7697 309.6697 -468.9864 -453.9959 309941.4310 -3.5917 -3.6199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 842.515 LDB: ============== END OF LOAD BALANCING =============== 842.515 LDB: =============== DONE WITH MIGRATION ================ 842.516 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 842.851 LDB: Largest compute 3154 load 0.036492 is 12.2% of average load 0.298322 LDB: Average compute 0.010248 is 3.4% of average load 0.298322 LDB: TIME 842.854 LOAD: AVG 0.298322 MAX 0.326051 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.35 MB LDB: TIME 842.857 LOAD: AVG 0.298322 MAX 0.326051 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3820.35 MB LDB: TIME 842.86 LOAD: AVG 0.298322 MAX 0.314684 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3820.35 MB LDB: ============== END OF LOAD BALANCING =============== 842.863 LDB: =============== DONE WITH MIGRATION ================ 842.865 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 -102.016 152.532 89.6721 152.532 288.196 -119.936 89.6721 -119.936 -634.688 GPRESSURE: 98000 -204.74 182.304 151.874 -17.5016 260.835 106.15 6.48265 -217.422 -519.39 PRESSAVG: 98000 -11.3329 2.77319 -10.0106 2.77319 -13.5902 0.643777 -10.0106 0.643777 15.212 GPRESSAVG: 98000 -11.5299 -0.181139 -11.4317 5.12059 -15.1651 1.70788 -10.2448 -0.751403 15.1365 TIMING: 98000 CPU: 843.346, 0.00849725/step Wall: 843.346, 0.00849725/step, 0.0047207 hours remaining, 3820.351562 MB of memory in use. ENERGY: 98000 1814.2690 10277.4539 6900.1968 82.6409 -67778.4489 -734.5608 0.0000 0.0000 22012.2951 -27426.1539 311.1149 -49438.4490 -27197.5364 309.8935 -149.5027 -154.4318 308723.2316 -3.2370 -3.8528 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 -275.108 291.36 290.601 291.36 -511.546 -60.9931 290.601 -60.9931 -552.386 GPRESSURE: 98500 -194.637 298.941 249.228 394.377 -492.956 -234.787 342.484 -62.0205 -523.66 PRESSAVG: 98500 0.915122 -15.0872 -33.6021 -15.0872 7.11989 47.0778 -33.6021 47.0778 17.9201 GPRESSAVG: 98500 2.69289 -15.5503 -32.4628 -14.8445 6.20499 48.2366 -34.3478 46.073 17.1794 TIMING: 98500 CPU: 847.612, 0.00853097/step Wall: 847.612, 0.00853097/step, 0.00355457 hours remaining, 3820.351562 MB of memory in use. ENERGY: 98500 1808.4235 10292.2900 6876.9588 83.2646 -67516.9849 -796.3376 0.0000 0.0000 22057.3344 -27195.0512 311.7515 -49252.3856 -26908.5777 308.5145 -446.3467 -403.7511 310910.8316 8.6517 8.6924 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 232.324 128.371 -254.537 128.371 159.348 -9.50353 -254.537 -9.50353 -54.2118 GPRESSURE: 99000 115.008 34.5921 -256.556 140.051 237.451 -63.0716 -284.451 77.6174 3.49197 PRESSAVG: 99000 0.339719 -32.2351 20.8043 -32.2351 -0.751044 -47.6479 20.8043 -47.6479 -21.1787 GPRESSAVG: 99000 2.69744 -32.4737 20.3543 -33.8091 -1.66136 -47.5653 20.7533 -46.5332 -19.5764 TIMING: 99000 CPU: 851.884, 0.0085457/step Wall: 851.884, 0.0085457/step, 0.0023738 hours remaining, 3820.351562 MB of memory in use. ENERGY: 99000 1870.2429 10475.1567 6853.0361 93.3221 -67501.0105 -818.0596 0.0000 0.0000 21706.0247 -27321.2877 306.7862 -49027.3124 -27280.6802 311.6421 112.4868 118.6502 310810.6214 -7.1967 -6.1801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 856.151 LDB: ============== END OF LOAD BALANCING =============== 856.151 LDB: =============== DONE WITH MIGRATION ================ 856.152 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 856.488 LDB: Largest compute 1656 load 0.037559 is 12.6% of average load 0.298339 LDB: Average compute 0.010245 is 3.4% of average load 0.298339 LDB: TIME 856.491 LOAD: AVG 0.298339 MAX 0.324043 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.35 MB LDB: TIME 856.493 LOAD: AVG 0.298339 MAX 0.324043 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3820.35 MB LDB: TIME 856.498 LOAD: AVG 0.298339 MAX 0.314618 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3820.35 MB LDB: ============== END OF LOAD BALANCING =============== 856.5 LDB: =============== DONE WITH MIGRATION ================ 856.503 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 349.118 -166.405 -46.829 -166.405 -279.637 183.618 -46.829 183.618 -2.16738 GPRESSURE: 99500 326.376 -146.298 -21.3351 -223.861 -324.37 -25.5536 10.6321 171.967 125.891 PRESSAVG: 99500 5.32573 -52.4025 36.3074 -52.4025 11.9357 -10.8227 36.3074 -10.8227 -4.39955 GPRESSAVG: 99500 3.89423 -52.9342 34.9121 -52.0493 12.7448 -9.77713 37.2247 -11.3446 -2.4634 TIMING: 99500 CPU: 856.157, 0.00854582/step Wall: 856.157, 0.00854582/step, 0.00118692 hours remaining, 3820.351562 MB of memory in use. ENERGY: 99500 1849.7268 10246.8981 6852.7147 76.5215 -67824.6517 -620.1766 0.0000 0.0000 22086.4547 -27332.5125 312.1631 -49418.9672 -27146.0275 309.0845 22.4378 42.6326 311516.6918 4.2873 4.7252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 512.017 183.747 245.37 183.747 -353.991 -154.516 245.37 -154.516 -692.971 GPRESSURE: 100000 527.13 121.619 126.316 437.99 -263.82 -256.23 290.687 -144.298 -703.749 PRESSAVG: 100000 -10.1869 45.6619 -47.5429 45.6619 -0.250519 27.3253 -47.5429 27.3253 -10.8382 GPRESSAVG: 100000 -9.06104 43.2916 -48.3066 46.574 -0.0105002 25.584 -47.7021 29.3731 -9.92982 TIMING: 100000 CPU: 860.431, 0.00854748/step Wall: 860.431, 0.00854748/step, 0 hours remaining, 3820.351562 MB of memory 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 1904.5844 10353.3801 6873.2657 74.4996 -67841.3696 -637.1972 0.0000 0.0000 21953.1334 -27319.7035 310.2787 -49272.8369 -27099.0514 309.9453 -178.3149 -146.8128 310143.5373 -7.0919 -6.3338 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: 862.332947 CPUTime: 862.332947 Memory: 3820.351562 MB End of program Application 6219041 resources: utime ~109997s, stime ~442s, Rss ~44804, inblocks ~109324, outblocks ~946077