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 nid01433 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.080754 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil1.conf Info: Working in the current directory /work/users/tve045/TM31C_popc128_3 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE mini.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 88.799 Info: PERIODIC CELL CENTER 32.1805 44.0685 44.0365 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 1600 steps Info: FIRST LDB TIMESTEP 40 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: 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 equil1.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil1.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil1 Info: RESTART FILENAME equil1 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 0 0 Info: CELL FLUCTUATION IS ANISOTROPIC Info: CONSTANT AREA PRESSURE CONTROL ACTIVE Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 96 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 1396188298 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB mini.coor Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5077 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.06803 Info: TIME FOR READING PDB FILE: 0.119647 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 36250 ATOMS Info: 29752 BONDS Info: 39025 ANGLES Info: 45442 DIHEDRALS Info: 323 IMPROPERS Info: 29 CROSSTERMS Info: 0 EXCLUSIONS Info: 29553 RIGID BONDS Info: 79197 DEGREES OF FREEDOM Info: 13076 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 13076 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 212744 amu Info: TOTAL CHARGE = 6.8564e-06 e Info: MASS DENSITY = 0.956222 g/cm^3 Info: ATOM DENSITY = 0.0981183 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.42916 s, 3314.2 MB of memory in use Info: Startup phase 0 took 0.000399113 s, 3314.2 MB of memory in use Info: Startup phase 1 took 0.249323 s, 3323.7 MB of memory in use Info: Startup phase 2 took 0.000465155 s, 3323.7 MB of memory in use Info: Startup phase 3 took 0.000203848 s, 3323.7 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 -0.0500192 0.00857241 -0.0372157 Info: LARGEST PATCH (52) HAS 505 ATOMS Info: Startup phase 4 took 0.026844 s, 3330.14 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 0.007267 s, 3330.14 MB of memory in use Info: Startup phase 6 took 0.0059731 s, 3330.14 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0108159 s, 3330.14 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 0.00551319 s, 3330.14 MB of memory in use Info: Startup phase 9 took 0.0010438 s, 3330.14 MB of memory in use Info: Startup phase 10 took 9.20296e-05 s, 3330.14 MB of memory in use Info: Finished startup at 1.7371 s, 3330.14 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 -1119.64 -21.3398 -108.8 -21.3398 -1245.63 -38.8016 -108.8 -38.8016 -142.505 GPRESSURE: 0 -912.366 -45.0391 -60.18 -32.1742 -1000.49 21.3601 -57.231 23.656 -471.799 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 183.7419 2177.3712 5581.4051 12.7769 -101359.0475 4869.9552 0.0000 0.0000 24410.8257 -64122.9715 310.2159 -88533.7972 -64118.3806 310.2159 -835.9233 -794.8840 369451.9076 -835.9233 -794.8840 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.87538 LDB: ============== END OF LOAD BALANCING =============== 1.87569 LDB: =============== DONE WITH MIGRATION ================ 1.87735 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.34389 LDB: Largest compute 410 load 0.120909 is 48.5% of average load 0.249247 LDB: Average compute 0.010246 is 4.1% of average load 0.249247 LDB: Partitioning computes with target load 0.024925 LDB: Partitioning compute 103 with load 0.064133 by 3 LDB: Partitioning compute 586 with load 0.086560 by 4 LDB: Partitioning compute 590 with load 0.029665 by 2 LDB: Partitioning compute 148 with load 0.049639 by 2 LDB: Partitioning compute 1576 with load 0.073202 by 3 LDB: Partitioning compute 102 with load 0.061091 by 3 LDB: Partitioning compute 564 with load 0.098311 by 4 LDB: Partitioning compute 568 with load 0.031527 by 2 LDB: Partitioning compute 578 with load 0.029602 by 2 LDB: Partitioning compute 159 with load 0.065134 by 3 LDB: Partitioning compute 1818 with load 0.074630 by 3 LDB: Partitioning compute 1832 with load 0.029892 by 2 LDB: Partitioning compute 167 with load 0.030934 by 2 LDB: Partitioning compute 1994 with load 0.047030 by 2 LDB: Partitioning compute 165 with load 0.041405 by 2 LDB: Partitioning compute 1950 with load 0.055132 by 3 LDB: Partitioning compute 87 with load 0.063402 by 3 LDB: Partitioning compute 234 with load 0.094870 by 4 LDB: Partitioning compute 248 with load 0.028988 by 2 LDB: Partitioning compute 107 with load 0.053322 by 3 LDB: Partitioning compute 674 with load 0.092882 by 4 LDB: Partitioning compute 110 with load 0.051885 by 3 LDB: Partitioning compute 740 with load 0.082171 by 4 LDB: Partitioning compute 139 with load 0.049536 by 2 LDB: Partitioning compute 1378 with load 0.081864 by 4 LDB: Partitioning compute 128 with load 0.034674 by 2 LDB: Partitioning compute 1136 with load 0.053591 by 3 LDB: Partitioning compute 1140 with load 0.026875 by 2 LDB: Partitioning compute 131 with load 0.073232 by 3 LDB: Partitioning compute 1202 with load 0.104002 by 5 LDB: Partitioning compute 1206 with load 0.029131 by 2 LDB: Partitioning compute 1216 with load 0.026610 by 2 LDB: Partitioning compute 120 with load 0.061975 by 3 LDB: Partitioning compute 960 with load 0.090433 by 4 LDB: Partitioning compute 964 with load 0.029996 by 2 LDB: Partitioning compute 974 with load 0.025620 by 2 LDB: Partitioning compute 112 with load 0.061030 by 3 LDB: Partitioning compute 784 with load 0.088404 by 4 LDB: Partitioning compute 136 with load 0.074569 by 3 LDB: Partitioning compute 1312 with load 0.106407 by 5 LDB: Partitioning compute 1316 with load 0.027210 by 2 LDB: Partitioning compute 1326 with load 0.027153 by 2 LDB: Partitioning compute 156 with load 0.050029 by 3 LDB: Partitioning compute 1752 with load 0.067009 by 3 LDB: Partitioning compute 157 with load 0.048289 by 2 LDB: Partitioning compute 1774 with load 0.071572 by 3 LDB: Partitioning compute 91 with load 0.062892 by 3 LDB: Partitioning compute 322 with load 0.104068 by 5 LDB: Partitioning compute 326 with load 0.029629 by 2 LDB: Partitioning compute 336 with load 0.032422 by 2 LDB: Partitioning compute 101 with load 0.053838 by 3 LDB: Partitioning compute 542 with load 0.090327 by 4 LDB: Partitioning compute 546 with load 0.031199 by 2 LDB: Partitioning compute 556 with load 0.032945 by 2 LDB: Partitioning compute 96 with load 0.079190 by 4 LDB: Partitioning compute 432 with load 0.106857 by 5 LDB: Partitioning compute 436 with load 0.030819 by 2 LDB: Partitioning compute 446 with load 0.035537 by 2 LDB: Partitioning compute 122 with load 0.061179 by 3 LDB: Partitioning compute 1004 with load 0.087670 by 4 LDB: Partitioning compute 1008 with load 0.028769 by 2 LDB: Partitioning compute 1018 with load 0.024931 by 2 LDB: Partitioning compute 152 with load 0.054772 by 3 LDB: Partitioning compute 1664 with load 0.077911 by 4 LDB: Partitioning compute 1668 with load 0.027396 by 2 LDB: Partitioning compute 1678 with load 0.025393 by 2 LDB: Partitioning compute 143 with load 0.061330 by 3 LDB: Partitioning compute 1466 with load 0.094620 by 4 LDB: Partitioning compute 1470 with load 0.028176 by 2 LDB: Partitioning compute 150 with load 0.054010 by 3 LDB: Partitioning compute 1620 with load 0.075892 by 4 LDB: Partitioning compute 164 with load 0.051645 by 3 LDB: Partitioning compute 1928 with load 0.068183 by 3 LDB: Partitioning compute 1932 with load 0.026652 by 2 LDB: Partitioning compute 141 with load 0.068566 by 3 LDB: Partitioning compute 1422 with load 0.105006 by 5 LDB: Partitioning compute 1426 with load 0.031854 by 2 LDB: Partitioning compute 1436 with load 0.027097 by 2 LDB: Partitioning compute 88 with load 0.070647 by 3 LDB: Partitioning compute 256 with load 0.106223 by 5 LDB: Partitioning compute 260 with load 0.031104 by 2 LDB: Partitioning compute 270 with load 0.031868 by 2 LDB: Partitioning compute 162 with load 0.049605 by 2 LDB: Partitioning compute 1884 with load 0.064510 by 3 LDB: Partitioning compute 109 with load 0.060692 by 3 LDB: Partitioning compute 718 with load 0.078376 by 4 LDB: Partitioning compute 732 with load 0.029508 by 2 LDB: Partitioning compute 108 with load 0.065384 by 3 LDB: Partitioning compute 696 with load 0.096937 by 4 LDB: Partitioning compute 700 with load 0.027039 by 2 LDB: Partitioning compute 710 with load 0.028003 by 2 LDB: Partitioning compute 130 with load 0.071255 by 3 LDB: Partitioning compute 1180 with load 0.104958 by 5 LDB: Partitioning compute 1184 with load 0.031747 by 2 LDB: Partitioning compute 1194 with load 0.025972 by 2 LDB: Partitioning compute 99 with load 0.049973 by 3 LDB: Partitioning compute 498 with load 0.075747 by 4 LDB: Partitioning compute 502 with load 0.029041 by 2 LDB: Partitioning compute 512 with load 0.025014 by 2 LDB: Partitioning compute 151 with load 0.053299 by 3 LDB: Partitioning compute 1642 with load 0.075742 by 4 LDB: Partitioning compute 153 with load 0.043660 by 2 LDB: Partitioning compute 1686 with load 0.059795 by 3 LDB: Partitioning compute 95 with load 0.070652 by 3 LDB: Partitioning compute 410 with load 0.120909 by 5 LDB: Partitioning compute 414 with load 0.033333 by 2 LDB: Partitioning compute 424 with load 0.029979 by 2 LDB: Partitioning compute 92 with load 0.071533 by 3 LDB: Partitioning compute 344 with load 0.103889 by 5 LDB: Partitioning compute 348 with load 0.027786 by 2 LDB: Partitioning compute 358 with load 0.031818 by 2 LDB: Partitioning compute 116 with load 0.058891 by 3 LDB: Partitioning compute 872 with load 0.107542 by 5 LDB: Partitioning compute 876 with load 0.029970 by 2 LDB: Partitioning compute 886 with load 0.028095 by 2 LDB: Partitioning compute 113 with load 0.062998 by 3 LDB: Partitioning compute 806 with load 0.104144 by 5 LDB: Partitioning compute 810 with load 0.032456 by 2 LDB: Partitioning compute 820 with load 0.033728 by 2 LDB: Partitioning compute 137 with load 0.069050 by 3 LDB: Partitioning compute 1334 with load 0.100587 by 5 LDB: Partitioning compute 1338 with load 0.029384 by 2 LDB: Partitioning compute 1348 with load 0.025317 by 2 LDB: Partitioning compute 84 with load 0.076413 by 4 LDB: Partitioning compute 168 with load 0.117758 by 5 LDB: Partitioning compute 172 with load 0.035500 by 2 LDB: Partitioning compute 182 with load 0.032068 by 2 LDB: Partitioning compute 158 with load 0.054175 by 3 LDB: Partitioning compute 1796 with load 0.086803 by 4 LDB: Partitioning compute 1810 with load 0.026301 by 2 LDB: Partitioning compute 86 with load 0.070004 by 3 LDB: Partitioning compute 212 with load 0.105364 by 5 LDB: Partitioning compute 216 with load 0.027516 by 2 LDB: Partitioning compute 226 with load 0.027066 by 2 LDB: Partitioning compute 123 with load 0.049627 by 2 LDB: Partitioning compute 1026 with load 0.076497 by 4 LDB: Partitioning compute 135 with load 0.067518 by 3 LDB: Partitioning compute 1290 with load 0.105660 by 5 LDB: Partitioning compute 1294 with load 0.027153 by 2 LDB: Partitioning compute 1304 with load 0.026934 by 2 LDB: Partitioning compute 144 with load 0.068022 by 3 LDB: Partitioning compute 1488 with load 0.090397 by 4 LDB: Partitioning compute 1492 with load 0.028404 by 2 LDB: Partitioning compute 117 with load 0.070232 by 3 LDB: Partitioning compute 894 with load 0.074157 by 3 LDB: Partitioning compute 898 with load 0.029070 by 2 LDB: Partitioning compute 908 with load 0.028001 by 2 LDB: Partitioning compute 89 with load 0.066812 by 3 LDB: Partitioning compute 278 with load 0.092485 by 4 LDB: Partitioning compute 282 with load 0.034200 by 2 LDB: Partitioning compute 292 with load 0.028630 by 2 LDB: Partitioning compute 149 with load 0.054585 by 3 LDB: Partitioning compute 1598 with load 0.084590 by 4 LDB: Partitioning compute 1612 with load 0.025020 by 2 LDB: Partitioning compute 114 with load 0.062702 by 3 LDB: Partitioning compute 828 with load 0.087693 by 4 LDB: Partitioning compute 832 with load 0.027528 by 2 LDB: Partitioning compute 842 with load 0.025275 by 2 LDB: Partitioning compute 94 with load 0.049788 by 2 LDB: Partitioning compute 388 with load 0.083277 by 4 LDB: Partitioning compute 392 with load 0.025678 by 2 LDB: Partitioning compute 115 with load 0.057209 by 3 LDB: Partitioning compute 850 with load 0.080379 by 4 LDB: Partitioning compute 854 with load 0.026673 by 2 LDB: Partitioning compute 864 with load 0.028364 by 2 LDB: Partitioning compute 129 with load 0.053800 by 3 LDB: Partitioning compute 1158 with load 0.108646 by 5 LDB: Partitioning compute 1162 with load 0.034780 by 2 LDB: Partitioning compute 1172 with load 0.029690 by 2 LDB: Partitioning compute 142 with load 0.069123 by 3 LDB: Partitioning compute 1444 with load 0.097498 by 4 LDB: Partitioning compute 1458 with load 0.025528 by 2 LDB: Partitioning compute 93 with load 0.064630 by 3 LDB: Partitioning compute 366 with load 0.089862 by 4 LDB: Partitioning compute 370 with load 0.029047 by 2 LDB: Partitioning compute 380 with load 0.032866 by 2 LDB: Partitioning compute 134 with load 0.066514 by 3 LDB: Partitioning compute 1268 with load 0.098009 by 4 LDB: Partitioning compute 1272 with load 0.028967 by 2 LDB: Partitioning compute 121 with load 0.052124 by 3 LDB: Partitioning compute 982 with load 0.082773 by 4 LDB: Partitioning compute 100 with load 0.059049 by 3 LDB: Partitioning compute 520 with load 0.087605 by 4 LDB: Partitioning compute 524 with load 0.031533 by 2 LDB: Partitioning compute 534 with load 0.030766 by 2 LDB: Partitioning compute 163 with load 0.044935 by 2 LDB: Partitioning compute 1906 with load 0.063959 by 3 LDB: Partitioning compute 138 with load 0.075247 by 4 LDB: Partitioning compute 1356 with load 0.100512 by 5 LDB: Partitioning compute 1360 with load 0.029062 by 2 LDB: Partitioning compute 1370 with load 0.031304 by 2 LDB: Partitioning compute 125 with load 0.040768 by 2 LDB: Partitioning compute 1070 with load 0.057438 by 3 LDB: Partitioning compute 146 with load 0.058801 by 3 LDB: Partitioning compute 1532 with load 0.077655 by 4 LDB: Partitioning compute 1536 with load 0.027705 by 2 LDB: Partitioning compute 104 with load 0.048325 by 2 LDB: Partitioning compute 608 with load 0.076272 by 4 LDB: Partitioning compute 612 with load 0.025857 by 2 LDB: Partitioning compute 126 with load 0.062513 by 3 LDB: Partitioning compute 1092 with load 0.096418 by 4 LDB: Partitioning compute 1096 with load 0.030926 by 2 LDB: Partitioning compute 1106 with load 0.027801 by 2 LDB: Partitioning compute 160 with load 0.033823 by 2 LDB: Partitioning compute 1840 with load 0.045745 by 2 LDB: Partitioning compute 155 with load 0.054483 by 3 LDB: Partitioning compute 1730 with load 0.075079 by 4 LDB: Partitioning compute 147 with load 0.055380 by 3 LDB: Partitioning compute 1554 with load 0.079473 by 4 LDB: Partitioning compute 1568 with load 0.026758 by 2 LDB: Partitioning compute 118 with load 0.044530 by 2 LDB: Partitioning compute 916 with load 0.070467 by 3 LDB: Partitioning compute 98 with load 0.060199 by 3 LDB: Partitioning compute 476 with load 0.081203 by 4 LDB: Partitioning compute 480 with load 0.027258 by 2 LDB: Partitioning compute 105 with load 0.058918 by 3 LDB: Partitioning compute 630 with load 0.101923 by 5 LDB: Partitioning compute 634 with load 0.026832 by 2 LDB: Partitioning compute 644 with load 0.025101 by 2 LDB: Partitioning compute 127 with load 0.068938 by 3 LDB: Partitioning compute 1114 with load 0.069817 by 3 LDB: Partitioning compute 1118 with load 0.031687 by 2 LDB: Partitioning compute 1128 with load 0.030438 by 2 LDB: Partitioning compute 145 with load 0.053035 by 3 LDB: Partitioning compute 1510 with load 0.091650 by 4 LDB: Partitioning compute 1514 with load 0.033616 by 2 LDB: Partitioning compute 132 with load 0.071943 by 3 LDB: Partitioning compute 1224 with load 0.101887 by 5 LDB: Partitioning compute 1228 with load 0.031235 by 2 LDB: Partitioning compute 111 with load 0.052856 by 3 LDB: Partitioning compute 762 with load 0.065823 by 3 LDB: Partitioning compute 766 with load 0.026002 by 2 LDB: Partitioning compute 97 with load 0.054863 by 3 LDB: Partitioning compute 454 with load 0.080759 by 4 LDB: Partitioning compute 468 with load 0.025275 by 2 LDB: Partitioning compute 166 with load 0.034607 by 2 LDB: Partitioning compute 1972 with load 0.051382 by 3 LDB: Partitioning compute 124 with load 0.059819 by 3 LDB: Partitioning compute 1048 with load 0.072102 by 3 LDB: Partitioning compute 1052 with load 0.027783 by 2 LDB: Partitioning compute 90 with load 0.044110 by 2 LDB: Partitioning compute 300 with load 0.070154 by 3 LDB: Partitioning compute 154 with load 0.042028 by 2 LDB: Partitioning compute 1708 with load 0.077291 by 4 LDB: Partitioning compute 85 with load 0.072606 by 3 LDB: Partitioning compute 190 with load 0.113274 by 5 LDB: Partitioning compute 194 with load 0.031962 by 2 LDB: Partitioning compute 204 with load 0.032451 by 2 LDB: Partitioning compute 106 with load 0.066225 by 3 LDB: Partitioning compute 652 with load 0.084021 by 4 LDB: Partitioning compute 666 with load 0.026279 by 2 LDB: Partitioning compute 119 with load 0.039686 by 2 LDB: Partitioning compute 938 with load 0.070154 by 3 LDB: Partitioning compute 140 with load 0.058221 by 3 LDB: Partitioning compute 1400 with load 0.090972 by 4 LDB: Partitioning compute 1404 with load 0.025776 by 2 LDB: Partitioning compute 1414 with load 0.025756 by 2 LDB: Partitioning compute 161 with load 0.050197 by 3 LDB: Partitioning compute 1862 with load 0.079215 by 4 LDB: Partitioning compute 133 with load 0.075646 by 4 LDB: Partitioning compute 1246 with load 0.112264 by 5 LDB: Partitioning compute 1250 with load 0.027645 by 2 LDB: Partitioning compute 1260 with load 0.025955 by 2 LDB: Increased migratable compute count from 2352 to 2850 LDB: Largest unpartitionable compute is 0.016281 LDB: ============== END OF LOAD BALANCING =============== 2.34856 LDB: =============== DONE WITH MIGRATION ================ 2.35458 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0146753 s/step 0.0849266 days/ns 3330.14 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.47424 LDB: ============== END OF LOAD BALANCING =============== 2.47439 LDB: =============== DONE WITH MIGRATION ================ 2.47538 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.94285 LDB: Largest compute 3336 load 0.027078 is 10.9% of average load 0.248761 LDB: Average compute 0.008452 is 3.4% of average load 0.248761 LDB: TIME 2.94574 LOAD: AVG 0.248761 MAX 0.467051 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3330.14 MB LDB: TIME 2.95506 LOAD: AVG 0.248761 MAX 0.298468 PROXIES: TOTAL 1027 MAXPE 17 MAXPATCH 16 TorusLB MEM: 3330.14 MB LDB: ============== END OF LOAD BALANCING =============== 2.96318 LDB: =============== DONE WITH MIGRATION ================ 2.96742 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0145089 s/step 0.0839637 days/ns 3348.14 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.3748 LDB: Largest compute 2956 load 0.039659 is 12.4% of average load 0.319432 LDB: Average compute 0.011086 is 3.5% of average load 0.319432 LDB: TIME 3.3778 LOAD: AVG 0.319432 MAX 0.405436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3348.14 MB LDB: TIME 3.37902 LOAD: AVG 0.319432 MAX 0.405436 PROXIES: TOTAL 1027 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3348.14 MB LDB: TIME 3.42402 LOAD: AVG 0.319432 MAX 0.336961 PROXIES: TOTAL 1158 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3348.14 MB LDB: ============== END OF LOAD BALANCING =============== 3.42906 LDB: =============== DONE WITH MIGRATION ================ 3.4318 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0102098 s/step 0.0590845 days/ns 3348.14 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.8329 LDB: Largest compute 2956 load 0.038351 is 11.8% of average load 0.326217 LDB: Average compute 0.011189 is 3.4% of average load 0.326217 LDB: TIME 3.83523 LOAD: AVG 0.326217 MAX 0.38079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3348.14 MB LDB: TIME 3.83725 LOAD: AVG 0.326217 MAX 0.38079 PROXIES: TOTAL 1158 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3348.14 MB LDB: TIME 3.84998 LOAD: AVG 0.326217 MAX 0.34413 PROXIES: TOTAL 1157 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3348.14 MB LDB: ============== END OF LOAD BALANCING =============== 3.8529 LDB: =============== DONE WITH MIGRATION ================ 3.8551 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.009908 s/step 0.0573379 days/ns 3348.14 MB memory Info: Benchmark time: 128 CPUs 0.00919043 s/step 0.0531853 days/ns 3354.14 MB memory Info: Benchmark time: 128 CPUs 0.00919358 s/step 0.0532036 days/ns 3354.14 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 0.088 seconds, 3504.145 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.002 seconds, 3504.145 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -736.953 -54.0371 -15.9917 -54.0371 -1177.97 238.491 -15.9917 238.491 118.691 GPRESSURE: 500 -533.733 -102.007 -99.2962 76.6022 -983.963 361.012 76.993 207.196 299.263 PRESSAVG: 500 -838.679 -61.0736 -5.05159 -61.0736 -835.46 9.31943 -5.05159 9.31943 -8.97851 GPRESSAVG: 500 -839.387 -59.5646 -4.47612 -62.9278 -834.513 9.01044 -4.20753 7.90958 -7.31792 TIMING: 500 CPU: 5.38799, 0.0106745/step Wall: 5.38799, 0.0106746/step, 0.295033 hours remaining, 3504.144531 MB of memory in use. ENERGY: 500 1623.2744 8820.7609 6703.4646 78.4657 -87063.9790 1902.3661 0.0000 0.0000 24257.5812 -43678.0662 308.2685 -67935.6474 -41482.0554 211.7195 -598.7426 -406.1442 357076.6938 -561.0393 -560.4061 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 0.003 seconds, 3546.410 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, 3546.410 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -255.518 89.0025 -260.339 89.0025 -581.263 323.434 -260.339 323.434 -440.459 GPRESSURE: 1000 -197.586 -44.1598 -167.749 62.1269 -455.758 229.236 -390.213 344.582 -418.961 PRESSAVG: 1000 -497.302 4.78696 -2.90538 4.78696 -434.371 19.6543 -2.90538 19.6543 -8.55569 GPRESSAVG: 1000 -496.506 5.61127 -3.19882 4.56667 -433.214 19.2516 -3.52956 20.2816 -8.6724 TIMING: 1000 CPU: 10.2105, 0.00964507/step Wall: 10.2105, 0.00964507/step, 0.265239 hours remaining, 3546.410156 MB of memory in use. ENERGY: 1000 1851.4062 10075.0274 6853.3820 92.9446 -83339.8626 1218.7125 0.0000 0.0000 24382.3199 -38866.0700 309.8537 -63248.3899 -38109.3822 286.5120 -425.7469 -357.4349 356664.4722 -313.4093 -312.7972 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 0.089 seconds, 3582.410 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, 3582.410 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 -538.916 48.1558 301.346 48.1558 -583.922 -105.758 301.346 -105.758 -924.761 GPRESSURE: 1500 -553.477 90.0979 163.88 130.46 -644.174 -176.466 104.358 -74.3843 -686.586 PRESSAVG: 1500 -340.609 -53.8577 37.7269 -53.8577 -196.064 -1.27776 37.7269 -1.27776 -3.32289 GPRESSAVG: 1500 -339.979 -52.2539 37.5922 -54.4636 -197.235 -2.03667 35.0703 -0.308764 -3.09941 TIMING: 1500 CPU: 15.3198, 0.0102185/step Wall: 15.3198, 0.0102185/step, 0.279589 hours remaining, 3582.410156 MB of memory in use. ENERGY: 1500 1954.9432 10291.4442 6925.9758 81.3316 -82012.5184 808.0056 0.0000 0.0000 24367.5784 -37583.2396 309.6664 -61950.8180 -37242.3916 302.6923 -682.5330 -628.0791 356201.8829 -179.9985 -180.1043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 19.2703 LDB: ============== END OF LOAD BALANCING =============== 19.2705 LDB: =============== DONE WITH MIGRATION ================ 19.2714 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19.6826 LDB: Largest compute 1840 load 0.052618 is 16.2% of average load 0.324893 LDB: Average compute 0.011111 is 3.4% of average load 0.324893 LDB: TIME 19.6857 LOAD: AVG 0.324893 MAX 0.403584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3582.41 MB LDB: TIME 19.687 LOAD: AVG 0.324893 MAX 0.403584 PROXIES: TOTAL 1157 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3582.41 MB LDB: TIME 19.7022 LOAD: AVG 0.324893 MAX 0.342626 PROXIES: TOTAL 1174 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3582.41 MB LDB: ============== END OF LOAD BALANCING =============== 19.7049 LDB: =============== DONE WITH MIGRATION ================ 19.7072 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.005 seconds, 3594.410 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.002 seconds, 3594.410 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 -806.193 -35.771 177.293 -35.771 -364.958 -185.203 177.293 -185.203 16.3552 GPRESSURE: 2000 -642.832 169.359 122.543 66.843 -405.442 -183.672 -15.7815 5.99512 -110.584 PRESSAVG: 2000 -338.948 -9.85064 81.7744 -9.85064 -349.566 1.74707 81.7744 1.74707 -4.29658 GPRESSAVG: 2000 -338.322 -10.3334 82.5383 -9.82442 -350.596 2.13327 82.1175 1.53805 -3.54775 TIMING: 2000 CPU: 20.2516, 0.00986373/step Wall: 20.2516, 0.00986373/step, 0.268513 hours remaining, 3594.410156 MB of memory in use. ENERGY: 2000 1869.2215 10420.4247 6915.5888 94.1429 -81469.5476 614.6453 0.0000 0.0000 24384.1340 -37171.3903 309.8767 -61555.5243 -36961.3428 307.0035 -384.9317 -386.2863 354103.9778 -230.9370 -230.8218 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 0.148 seconds, 3600.410 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.003 seconds, 3600.410 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -25.7942 -319.721 38.6765 -319.721 -233.268 267.588 38.6765 267.588 995.601 GPRESSURE: 2500 88.4305 -332.053 -41.6431 -102.534 -244.225 211.874 54.6241 340.493 985.436 PRESSAVG: 2500 -309.739 -44.2057 38.7257 -44.2057 -220.934 53.9545 38.7257 53.9545 0.990222 GPRESSAVG: 2500 -309.367 -44.6092 38.7607 -44.0501 -220.477 53.2401 38.6548 54.5889 0.539627 TIMING: 2500 CPU: 25.1255, 0.00974769/step Wall: 25.1255, 0.00974769/step, 0.264 hours remaining, 3600.410156 MB of memory in use. ENERGY: 2500 1876.9856 10330.9756 6898.0662 88.1799 -81438.6604 822.7760 0.0000 0.0000 24460.8082 -36960.8688 310.8511 -61421.6771 -36686.3641 308.5009 245.5129 276.5472 352748.7066 -176.5608 -176.4349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.005 seconds, 3618.410 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 -713.879 234.484 -77.6007 234.484 -368.184 148.756 -77.6007 148.756 -484.134 GPRESSURE: 3000 -650.381 247.69 -2.50123 172.18 -296.126 168.038 -266.847 149.025 -505.324 PRESSAVG: 3000 -252.631 -78.6262 -8.59083 -78.6262 -221.719 11.2096 -8.59083 11.2096 19.0677 GPRESSAVG: 3000 -252.376 -79.4379 -8.39963 -79.9785 -220.654 9.78741 -8.96508 12.8146 16.9089 TIMING: 3000 CPU: 29.8535, 0.00945597/step Wall: 29.8535, 0.00945597/step, 0.254786 hours remaining, 3618.410156 MB of memory in use. ENERGY: 3000 1890.2315 10420.4243 6934.5924 97.5139 -81159.8518 619.0039 0.0000 0.0000 24351.9376 -36846.1483 309.4676 -61198.0858 -36691.4816 309.4641 -522.0659 -483.9437 353044.7943 -151.7607 -152.0405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 34.5867 LDB: ============== END OF LOAD BALANCING =============== 34.5869 LDB: =============== DONE WITH MIGRATION ================ 34.5879 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34.9649 LDB: Largest compute 3338 load 0.057620 is 17.5% of average load 0.329114 LDB: Average compute 0.011177 is 3.4% of average load 0.329114 LDB: TIME 34.9672 LOAD: AVG 0.329114 MAX 0.369591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3618.41 MB LDB: TIME 34.9698 LOAD: AVG 0.329114 MAX 0.369591 PROXIES: TOTAL 1174 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3618.41 MB LDB: TIME 34.9785 LOAD: AVG 0.329114 MAX 0.347082 PROXIES: TOTAL 1166 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3618.41 MB LDB: ============== END OF LOAD BALANCING =============== 34.9809 LDB: =============== DONE WITH MIGRATION ================ 34.9832 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES The last position output (seq=3500) takes 0.005 seconds, 3636.410 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 -287.258 292.719 -1.61372 292.719 -347.698 311.763 -1.61372 311.763 -567.737 GPRESSURE: 3500 -199.414 202.159 -149.254 354.064 -379.729 164.981 28.2489 520.502 -530.908 PRESSAVG: 3500 -136.07 -108.373 -15.7568 -108.373 -92.5564 0.560274 -15.7568 0.560274 -5.356 GPRESSAVG: 3500 -134.435 -107.759 -16.3388 -110.226 -92.6452 -0.90502 -16.6602 2.26608 -4.83923 TIMING: 3500 CPU: 34.5917, 0.00947637/step Wall: 34.5917, 0.00947637/step, 0.254019 hours remaining, 3636.410156 MB of memory in use. ENERGY: 3500 1915.0950 10426.1276 6938.4681 93.2878 -81082.0416 530.3763 0.0000 0.0000 24441.5804 -36737.1063 310.6068 -61178.6867 -36464.8811 310.3813 -400.8976 -370.0172 354416.0228 -77.9942 -77.3065 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 0.005 seconds, 3648.410 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 -440.178 -293.203 188.362 -293.203 265.629 267.661 188.362 267.661 -480.19 GPRESSURE: 4000 -416.112 -138.574 147.995 -294.413 206.339 172.716 427.891 233.842 -400.962 PRESSAVG: 4000 -88.735 -30.0366 3.66127 -30.0366 -82.746 9.16539 3.66127 9.16539 -5.20869 GPRESSAVG: 4000 -87.3783 -29.2411 4.18869 -31.4221 -82.4167 9.91277 4.60493 8.01037 -6.20605 TIMING: 4000 CPU: 39.335, 0.0094867/step Wall: 39.335, 0.0094867/step, 0.252979 hours remaining, 3648.410156 MB of memory in use. ENERGY: 4000 1907.4734 10374.8996 6925.9951 76.2101 -81290.0335 615.5651 0.0000 0.0000 24410.5007 -36979.3895 310.2118 -61389.8902 -36855.6135 309.9233 -218.2467 -203.5783 352633.5973 -58.8965 -58.6670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.005 seconds, 3648.410 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 452.523 -226.345 -174.947 -226.345 -88.9717 -279.539 -174.947 -279.539 59.1496 GPRESSURE: 4500 428.962 -162.456 -184.986 -267.429 -210.45 -251.239 49.1397 -234.004 270.495 PRESSAVG: 4500 -27.6128 -9.39827 6.96982 -9.39827 -87.4193 34.6106 6.96982 34.6106 6.38678 GPRESSAVG: 4500 -28.544 -9.47614 6.6105 -10.3721 -88.1557 36.1464 9.16949 36.5057 5.95425 TIMING: 4500 CPU: 44.0944, 0.0095188/step Wall: 44.0944, 0.0095188/step, 0.252513 hours remaining, 3648.410156 MB of memory in use. ENERGY: 4500 1890.0373 10511.5020 6852.5982 85.5932 -81638.5493 983.4696 0.0000 0.0000 24286.4334 -37028.9157 308.6352 -61315.3491 -36946.7612 309.9550 140.9005 163.0022 353113.5163 -36.2151 -36.9152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 49.7986 LDB: ============== END OF LOAD BALANCING =============== 49.7987 LDB: =============== DONE WITH MIGRATION ================ 49.7997 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50.1796 LDB: Largest compute 3338 load 0.056308 is 17.0% of average load 0.330519 LDB: Average compute 0.011252 is 3.4% of average load 0.330519 LDB: TIME 50.1827 LOAD: AVG 0.330519 MAX 0.366786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3648.41 MB LDB: TIME 50.185 LOAD: AVG 0.330519 MAX 0.366786 PROXIES: TOTAL 1166 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3648.41 MB LDB: TIME 50.1914 LOAD: AVG 0.330519 MAX 0.348573 PROXIES: TOTAL 1163 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3648.41 MB LDB: ============== END OF LOAD BALANCING =============== 50.194 LDB: =============== DONE WITH MIGRATION ================ 50.1958 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 0.127 seconds, 3654.410 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 -413.098 -232.239 -342.303 -232.239 -609.297 66.3198 -342.303 66.3198 -594.206 GPRESSURE: 5000 -393.847 -288.797 -269.786 -249.787 -627.089 77.3914 -147.495 138.592 -628.84 PRESSAVG: 5000 -82.4209 -15.8302 -49.641 -15.8302 -93.3695 3.65702 -49.641 3.65702 11.6192 GPRESSAVG: 5000 -82.4321 -16.9107 -48.7951 -14.8514 -93.7335 5.56103 -51.7003 3.68553 11.3465 TIMING: 5000 CPU: 48.9946, 0.00980046/step Wall: 48.9946, 0.00980046/step, 0.258623 hours remaining, 3654.410156 MB of memory 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 1986.8859 10513.1152 6914.2787 89.2096 -81549.0176 684.7218 0.0000 0.0000 24354.5515 -37006.2550 309.5008 -61360.8065 -36822.6076 309.3376 -538.8674 -549.9252 352629.7930 -54.7237 -54.9397 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 45.7137 91.0632 -228.482 91.0632 -80.899 -246.519 -228.482 -246.519 -795.596 GPRESSURE: 5500 124.211 -14.0023 -39.063 -130.93 -124.873 -339.543 -188.083 -349.884 -669.239 PRESSAVG: 5500 -74.1045 -20.5071 -21.357 -20.5071 -127.428 -11.531 -21.357 -11.531 0.906432 GPRESSAVG: 5500 -73.4681 -21.6484 -19.0731 -19.9053 -127.331 -12.0144 -23.6454 -13.4921 1.36391 TIMING: 5500 CPU: 53.7092, 0.00942914/step Wall: 53.7092, 0.00942914/step, 0.247515 hours remaining, 3660.410156 MB of memory in use. ENERGY: 5500 1952.6839 10494.5650 6978.8389 108.3476 -80977.9768 375.8039 0.0000 0.0000 24337.1900 -36730.5477 309.2802 -61067.7376 -36594.7545 310.3878 -276.9271 -223.3000 352214.8137 -66.8754 -66.4784 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 208.038 -110.993 125.176 -110.993 507.024 -396.01 125.176 -396.01 -231.29 GPRESSURE: 6000 227.712 -102.569 95.0762 -46.1203 463.559 -384.285 -130.653 -374.871 -170.943 PRESSAVG: 6000 -65.697 25.5039 -20.1873 25.5039 -28.6073 28.2453 -20.1873 28.2453 -11.1646 GPRESSAVG: 6000 -64.8605 23.9614 -20.7782 25.3121 -28.7615 29.3858 -22.2941 28.6131 -11.5613 TIMING: 6000 CPU: 58.4548, 0.00949112/step Wall: 58.4548, 0.00949112/step, 0.247824 hours remaining, 3660.410156 MB of memory in use. ENERGY: 6000 1857.7391 10448.6393 6858.4240 93.8107 -81225.0998 551.8805 0.0000 0.0000 24306.7774 -37107.8288 308.8937 -61414.6062 -37132.3846 310.6663 161.2573 173.4426 352050.7148 -35.1563 -35.0611 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 83.4938 33.7869 -356.107 33.7869 -65.7037 -74.0147 -356.107 -74.0147 341.319 GPRESSURE: 6500 169.145 198.647 -300.08 88.8229 -72.7686 -226.357 -288.56 -112.589 297.681 PRESSAVG: 6500 -22.3328 -25.7604 4.27955 -25.7604 -94.6407 -2.23255 4.27955 -2.23255 -0.136594 GPRESSAVG: 6500 -24.1452 -25.7529 4.04224 -23.9439 -94.7151 -3.07188 4.74372 -1.48271 -0.923744 TIMING: 6500 CPU: 63.2868, 0.00966405/step Wall: 63.2868, 0.00966405/step, 0.250997 hours remaining, 3666.410156 MB of memory in use. ENERGY: 6500 1859.3970 10369.4679 6940.9510 96.5283 -81433.5292 600.2047 0.0000 0.0000 24256.6725 -37310.3078 308.2570 -61566.9803 -37260.1958 309.6978 119.7031 131.3525 351636.8288 -39.0367 -39.9280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 65.1907 LDB: ============== END OF LOAD BALANCING =============== 65.1908 LDB: =============== DONE WITH MIGRATION ================ 65.1918 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65.5687 LDB: Largest compute 1840 load 0.052316 is 15.9% of average load 0.329749 LDB: Average compute 0.011241 is 3.4% of average load 0.329749 LDB: TIME 65.5709 LOAD: AVG 0.329749 MAX 0.360793 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3666.41 MB LDB: TIME 65.5733 LOAD: AVG 0.329749 MAX 0.360793 PROXIES: TOTAL 1163 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3666.41 MB LDB: TIME 65.5769 LOAD: AVG 0.329749 MAX 0.347785 PROXIES: TOTAL 1158 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3666.41 MB LDB: ============== END OF LOAD BALANCING =============== 65.5788 LDB: =============== DONE WITH MIGRATION ================ 65.5814 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 37.9313 -249.11 -275.247 -249.11 -433.607 -199.729 -275.247 -199.729 220.987 GPRESSURE: 7000 38.6492 -257.644 -158.87 -317.355 -363.84 -327.67 -32.33 -276.423 274.609 PRESSAVG: 7000 -12.7325 -5.3013 -10.3929 -5.3013 -57.8497 -18.4696 -10.3929 -18.4696 -30.6595 GPRESSAVG: 7000 -14.1173 -3.14372 -13.2009 -6.31467 -58.8318 -17.5827 -8.20245 -19.0763 -28.9194 TIMING: 7000 CPU: 68.0048, 0.00943595/step Wall: 68.0048, 0.00943595/step, 0.243762 hours remaining, 3684.410156 MB of memory in use. ENERGY: 7000 1851.8353 10405.3214 6908.5926 83.3081 -81661.1391 710.6564 0.0000 0.0000 24413.8857 -37287.5395 310.2548 -61701.4253 -37054.8972 308.5474 -58.2294 -16.8606 350822.9432 -33.7472 -33.9561 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 -303.896 -105.494 182.958 -105.494 -104.374 -211.481 182.958 -211.481 -1142.19 GPRESSURE: 7500 -220.655 1.65457 86.3664 -201.184 -174.337 -105.074 79.3997 -151.265 -1079.37 PRESSAVG: 7500 -36.7746 -47.2353 45.6549 -47.2353 23.0947 47.7721 45.6549 47.7721 0.297759 GPRESSAVG: 7500 -35.1304 -48.9781 43.9878 -47.3131 24.3253 47.651 45.7771 47.9111 -0.303614 TIMING: 7500 CPU: 72.8138, 0.00961805/step Wall: 72.8138, 0.00961805/step, 0.24713 hours remaining, 3690.410156 MB of memory in use. ENERGY: 7500 1904.7351 10380.1018 6974.8074 103.4526 -81492.6849 673.0171 0.0000 0.0000 24214.4802 -37242.0909 307.7208 -61456.5711 -37185.9244 309.8919 -516.8183 -491.4536 352392.7102 -4.4607 -3.7029 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 235.87 -225.563 211.979 -225.563 218.813 -25.4399 211.979 -25.4399 -62.8587 GPRESSURE: 8000 160.273 -151.235 171.451 -306.65 277.465 22.0222 121.077 -35.6921 13.2086 PRESSAVG: 8000 14.3941 -2.9871 -20.2372 -2.9871 56.5836 -3.34962 -20.2372 -3.34962 -1.62479 GPRESSAVG: 8000 14.2773 -2.80843 -21.172 -1.17651 54.7892 -3.41991 -19.7261 -2.34128 -1.2065 TIMING: 8000 CPU: 77.5468, 0.00946606/step Wall: 77.5468, 0.00946606/step, 0.24191 hours remaining, 3696.410156 MB of memory in use. ENERGY: 8000 1864.1256 10300.9002 6961.7354 96.8396 -81507.5347 786.0390 0.0000 0.0000 24188.3553 -37309.5395 307.3888 -61497.8948 -37207.8824 309.2850 130.6081 150.3155 351470.7721 23.1176 22.6200 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 80.3898 LDB: ============== END OF LOAD BALANCING =============== 80.39 LDB: =============== DONE WITH MIGRATION ================ 80.3909 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80.7698 LDB: Largest compute 3353 load 0.056065 is 16.9% of average load 0.331926 LDB: Average compute 0.011306 is 3.4% of average load 0.331926 LDB: TIME 80.772 LOAD: AVG 0.331926 MAX 0.362204 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3696.41 MB LDB: TIME 80.7745 LOAD: AVG 0.331926 MAX 0.362204 PROXIES: TOTAL 1158 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3696.41 MB LDB: TIME 80.7787 LOAD: AVG 0.331926 MAX 0.350147 PROXIES: TOTAL 1158 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3696.41 MB LDB: ============== END OF LOAD BALANCING =============== 80.781 LDB: =============== DONE WITH MIGRATION ================ 80.7827 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 -160.931 207.582 -30.6314 207.582 357.407 -19.1053 -30.6314 -19.1053 739.897 GPRESSURE: 8500 -116.888 264.115 -112.143 158.521 352.327 -23.5674 -129.645 -87.4373 725.285 PRESSAVG: 8500 36.1331 19.0272 -15.5058 19.0272 48.5489 25.6546 -15.5058 25.6546 9.40856 GPRESSAVG: 8500 33.2775 20.1002 -14.6666 19.9919 47.9223 24.1972 -16.2222 24.6637 9.68843 TIMING: 8500 CPU: 82.295, 0.00949633/step Wall: 82.295, 0.00949633/step, 0.241365 hours remaining, 3696.410156 MB of memory in use. ENERGY: 8500 1871.9661 10378.8590 6975.3806 72.3255 -81585.1117 682.4936 0.0000 0.0000 24307.9914 -37296.0954 308.9091 -61604.0868 -37166.9737 309.5629 312.1242 320.2416 351092.6081 31.3635 30.2961 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 147.517 -305.354 -41.4168 -305.354 -507.017 -245.519 -41.4168 -245.519 555.488 GPRESSURE: 9000 330.367 -103.457 -55.7219 -274.888 -428.581 -282.626 73.0422 -217.045 385.796 PRESSAVG: 9000 -86.3666 -2.30291 13.7458 -2.30291 -65.8895 14.682 13.7458 14.682 7.86733 GPRESSAVG: 9000 -85.8036 0.314528 15.3111 -4.84456 -67.3021 15.3568 13.8773 16.1814 8.09561 TIMING: 9000 CPU: 87.1413, 0.00969264/step Wall: 87.1413, 0.00969264/step, 0.245008 hours remaining, 3702.410156 MB of memory in use. ENERGY: 9000 1941.2060 10429.4236 6938.0135 87.2258 -81597.8610 727.2083 0.0000 0.0000 24380.8631 -37093.9207 309.8352 -61474.7838 -36878.2957 309.5959 65.3293 95.8604 352435.4889 -48.1296 -48.3367 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 -415.673 5.755 35.6063 5.755 -398.859 -96.9816 35.6063 -96.9816 188.003 GPRESSURE: 9500 -362.758 34.6754 -113.2 66.9663 -300.57 -97.5286 -53.0289 -64.8118 125.105 PRESSAVG: 9500 -83.6316 -17.917 6.65515 -17.917 -94.1673 41.2443 6.65515 41.2443 10.739 GPRESSAVG: 9500 -84.2763 -17.5444 4.15722 -17.5133 -93.3241 41.8868 6.27652 42.6404 12.4566 TIMING: 9500 CPU: 91.8669, 0.00945127/step Wall: 91.8669, 0.00945127/step, 0.237594 hours remaining, 3708.410156 MB of memory in use. ENERGY: 9500 1896.5260 10541.8118 6916.5786 95.8516 -81493.5319 699.6580 0.0000 0.0000 24410.3393 -36932.7667 310.2098 -61343.1060 -36733.3946 310.4351 -208.8427 -179.4076 352951.2221 -55.6866 -55.0479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 95.6642 LDB: ============== END OF LOAD BALANCING =============== 95.6644 LDB: =============== DONE WITH MIGRATION ================ 95.6653 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96.0424 LDB: Largest compute 1840 load 0.052508 is 15.9% of average load 0.330547 LDB: Average compute 0.011242 is 3.4% of average load 0.330547 LDB: TIME 96.0455 LOAD: AVG 0.330547 MAX 0.363931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3708.41 MB LDB: TIME 96.0472 LOAD: AVG 0.330547 MAX 0.363931 PROXIES: TOTAL 1158 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3708.41 MB LDB: TIME 96.0521 LOAD: AVG 0.330547 MAX 0.348589 PROXIES: TOTAL 1157 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3708.41 MB LDB: ============== END OF LOAD BALANCING =============== 96.0547 LDB: =============== DONE WITH MIGRATION ================ 96.0573 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 10000 TO 310 KELVIN. PRESSURE: 10000 -116.431 86.6751 12.7514 86.6751 403.947 25.9869 12.7514 25.9869 454.616 GPRESSURE: 10000 -105.084 -6.14565 40.7638 -33.5569 341.587 63.3975 96.7999 -163.393 563.457 PRESSAVG: 10000 -11.9855 0.932412 35.7823 0.932412 -36.2282 54.2615 35.7823 54.2615 3.17764 GPRESSAVG: 10000 -10.6486 3.49385 36.0743 0.386735 -35.6544 56.7283 36.06 53.6003 4.4947 TIMING: 10000 CPU: 96.7632, 0.0097925/step Wall: 96.7632, 0.0097925/step, 0.244812 hours remaining, 3714.410156 MB of memory 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 1958.0043 10508.7294 6903.9464 86.6129 -81829.3694 767.6032 0.0000 0.0000 24159.5495 -37444.9238 307.0227 -61604.4733 -37408.4637 310.2729 247.3773 266.6532 351172.9076 -15.0120 -13.9361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 10500 TO 310 KELVIN. PRESSURE: 10500 -527.839 1.0914 -251.784 1.0914 29.0522 -156.369 -251.784 -156.369 -331.834 GPRESSURE: 10500 -561.687 -10.2341 -339.023 -29.4815 -2.76796 -255.232 -291.478 29.4925 -220.718 PRESSAVG: 10500 64.443 43.6357 10.7125 43.6357 62.7249 46.3916 10.7125 46.3916 2.44332 GPRESSAVG: 10500 64.7585 44.5702 12.1874 45.1608 61.6942 46.0384 8.27994 47.7919 1.55476 TIMING: 10500 CPU: 101.535, 0.0095444/step Wall: 101.535, 0.0095444/step, 0.237284 hours remaining, 3726.410156 MB of memory in use. ENERGY: 10500 1919.3934 10404.0220 6955.8693 87.2110 -81506.2474 669.4768 0.0000 0.0000 24377.8601 -37092.4147 309.7970 -61470.2748 -36990.6847 309.5186 -276.8737 -261.7244 351712.3934 43.2037 42.6692 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 -148.203 -403.506 159.81 -403.506 61.8981 91.4825 159.81 91.4825 -169.933 GPRESSURE: 11000 6.37297 -246.634 311.871 -357.145 1.53878 215.641 56.4619 30.1723 -151.153 PRESSAVG: 11000 17.1956 -15.4211 5.65234 -15.4211 39.5924 36.9148 5.65234 36.9148 9.71746 GPRESSAVG: 11000 17.0543 -15.068 4.38903 -15.0393 40.5498 37.0417 6.47949 36.5565 9.61637 TIMING: 11000 CPU: 106.378, 0.00968455/step Wall: 106.378, 0.00968455/step, 0.239424 hours remaining, 3726.410156 MB of memory in use. ENERGY: 11000 1903.2383 10483.3660 6942.2925 88.3336 -81508.9491 713.0067 0.0000 0.0000 24308.4993 -37070.2126 308.9156 -61378.7120 -36864.5326 310.1898 -85.4129 -47.7472 350326.8992 22.1685 22.4068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 111.096 LDB: ============== END OF LOAD BALANCING =============== 111.096 LDB: =============== DONE WITH MIGRATION ================ 111.098 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 111.476 LDB: Largest compute 3353 load 0.054656 is 16.5% of average load 0.331302 LDB: Average compute 0.011252 is 3.4% of average load 0.331302 LDB: TIME 111.479 LOAD: AVG 0.331302 MAX 0.360128 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3726.41 MB LDB: TIME 111.481 LOAD: AVG 0.331302 MAX 0.360128 PROXIES: TOTAL 1157 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3726.41 MB LDB: TIME 111.486 LOAD: AVG 0.331302 MAX 0.349369 PROXIES: TOTAL 1154 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3726.41 MB LDB: ============== END OF LOAD BALANCING =============== 111.488 LDB: =============== DONE WITH MIGRATION ================ 111.49 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 -158.076 -200.806 -314.063 -200.806 -296.279 -76.9215 -314.063 -76.9215 -305.472 GPRESSURE: 11500 -230.171 -175.534 -345.051 -223.204 -106.42 -109.081 -332.42 -224.002 -346.56 PRESSAVG: 11500 -144.154 2.79447 43.7652 2.79447 -153.303 56.4495 43.7652 56.4495 -0.808585 GPRESSAVG: 11500 -145.303 1.53125 42.3903 1.21247 -152.635 56.6257 42.6603 56.6078 1.04241 TIMING: 11500 CPU: 111.097, 0.00943826/step Wall: 111.097, 0.00943826/step, 0.232024 hours remaining, 3726.410156 MB of memory in use. ENERGY: 11500 1866.8389 10467.8183 6967.2363 84.1454 -81525.8116 693.3084 0.0000 0.0000 24592.9524 -36853.5118 312.5304 -61446.4642 -36532.9159 309.2436 -253.2757 -227.7170 352580.0393 -99.4217 -98.9652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 WRITING COORDINATES TO DCD FILE AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 12000 TO 310 KELVIN. PRESSURE: 12000 20.7705 109.048 9.14122 109.048 -420.887 63.7368 9.14122 63.7368 -509.511 GPRESSURE: 12000 13.1751 132.81 -154.169 221.11 -489.983 136.343 15.9704 60.7585 -450.376 PRESSAVG: 12000 -88.1354 -53.2221 33.1507 -53.2221 -136.941 39.9872 33.1507 39.9872 -10.1289 GPRESSAVG: 12000 -88.9687 -50.9357 31.6671 -55.7949 -137.443 41.0463 33.5657 40.8488 -9.50277 TIMING: 12000 CPU: 115.803, 0.00941293/step Wall: 115.803, 0.00941293/step, 0.230094 hours remaining, 3726.410156 MB of memory in use. ENERGY: 12000 1915.0255 10428.7062 7011.4359 89.2697 -81131.6606 488.6380 0.0000 0.0000 24255.6201 -36942.9652 308.2436 -61198.5853 -36854.3914 310.3808 -303.2091 -309.0613 352461.9136 -78.4016 -78.6380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE AT STEP 12500 WRITING COORDINATES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 12500 TO 310 KELVIN. PRESSURE: 12500 -528.67 -392.18 152.989 -392.18 -33.9866 214.676 152.989 214.676 163 GPRESSURE: 12500 -502.107 -249.193 107.288 -263.671 -13.8748 244.348 10.7124 143.736 173.054 PRESSAVG: 12500 -98.9929 -16.0436 2.51856 -16.0436 -69.0213 -5.97413 2.51856 -5.97413 2.82261 GPRESSAVG: 12500 -97.1825 -16.5659 3.0457 -16.6931 -69.3228 -6.82112 1.6414 -5.04972 1.93554 TIMING: 12500 CPU: 120.502, 0.00939831/step Wall: 120.502, 0.00939831/step, 0.228431 hours remaining, 3726.410156 MB of memory in use. ENERGY: 12500 1933.9004 10467.9982 6954.9490 85.5237 -81619.5381 713.2651 0.0000 0.0000 24420.9973 -37042.9043 310.3452 -61463.9016 -36937.0795 309.4703 -133.2190 -114.3091 351041.6232 -55.0639 -54.8566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 126.188 LDB: ============== END OF LOAD BALANCING =============== 126.188 LDB: =============== DONE WITH MIGRATION ================ 126.189 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 126.57 LDB: Largest compute 1840 load 0.053901 is 16.2% of average load 0.332152 LDB: Average compute 0.011305 is 3.4% of average load 0.332152 LDB: TIME 126.573 LOAD: AVG 0.332152 MAX 0.362197 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3726.41 MB LDB: TIME 126.575 LOAD: AVG 0.332152 MAX 0.362197 PROXIES: TOTAL 1154 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3726.41 MB LDB: TIME 126.58 LOAD: AVG 0.332152 MAX 0.350381 PROXIES: TOTAL 1151 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3726.41 MB LDB: ============== END OF LOAD BALANCING =============== 126.582 LDB: =============== DONE WITH MIGRATION ================ 126.585 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 -44.6138 -177.275 18.4488 -177.275 308.12 -205.68 18.4488 -205.68 -359.197 GPRESSURE: 13000 -95.6955 -260.72 108.944 -41.3617 395.658 -332.034 59.5393 -137.921 -351.347 PRESSAVG: 13000 33.4908 -40.1305 9.62061 -40.1305 5.62293 17.5513 9.62061 17.5513 -7.95006 GPRESSAVG: 13000 32.8251 -40.6552 7.38102 -40.191 5.38391 17.423 11.3359 17.974 -7.88461 TIMING: 13000 CPU: 125.258, 0.00951171/step Wall: 125.258, 0.00951171/step, 0.229866 hours remaining, 3726.410156 MB of memory in use. ENERGY: 13000 1950.0061 10346.1992 6945.9579 101.8113 -81433.9652 604.6390 0.0000 0.0000 24317.5084 -37167.8434 309.0301 -61485.3517 -37110.9969 310.5935 -31.8968 -17.1281 350306.7563 10.3879 10.1081 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 -213.997 67.947 137.822 67.947 -38.0903 63.5618 137.822 63.5618 237.534 GPRESSURE: 13500 -38.6764 37.4359 189.31 49.0171 -27.3703 -61.0318 -27.0112 -159.503 167.916 PRESSAVG: 13500 65.1398 -20.7218 2.18703 -20.7218 -0.426297 30.6635 2.18703 30.6635 -6.60747 GPRESSAVG: 13500 65.4786 -20.5354 1.55229 -20.3062 -0.0775473 29.5717 1.8926 30.9174 -6.70253 TIMING: 13500 CPU: 131.066, 0.0116155/step Wall: 131.066, 0.0116155/step, 0.279094 hours remaining, 3726.410156 MB of memory in use. ENERGY: 13500 1861.3728 10418.1942 7020.1220 89.9489 -81375.0981 532.6692 0.0000 0.0000 24538.6478 -36914.1432 311.8403 -61452.7910 -36753.7410 310.7609 -4.8513 33.9563 350221.1907 19.3687 19.5662 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 128.956 300.709 59.3765 300.709 -206.957 313.901 59.3765 313.901 174.909 GPRESSURE: 14000 164.501 136.319 -71.8241 358.609 -1.04913 319.456 186.122 158.967 80.8517 PRESSAVG: 14000 16.5591 11.4422 6.31129 11.4422 -20.9189 -27.1835 6.31129 -27.1835 11.2916 GPRESSAVG: 14000 17.588 13.0272 8.41647 10.2173 -19.0256 -26.6685 5.96539 -28.2534 9.10928 TIMING: 14000 CPU: 135.798, 0.00946486/step Wall: 135.798, 0.00946486/step, 0.226105 hours remaining, 3726.410156 MB of memory in use. ENERGY: 14000 1914.8903 10461.4326 6937.0308 100.7171 -81326.9560 559.0418 0.0000 0.0000 24301.7378 -37052.1055 308.8296 -61353.8433 -36838.2368 309.9091 32.3027 81.4346 350080.2085 2.3106 2.5572 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 255.661 -139.385 89.0087 -139.385 46.4783 273.49 89.0087 273.49 94.9735 GPRESSURE: 14500 311.489 -125.496 96.0643 -220.117 184.622 353.439 158.547 66.4266 -30.4523 PRESSAVG: 14500 -26.0845 31.0473 15.6725 31.0473 -88.8341 -14.1449 15.6725 -14.1449 -6.42816 GPRESSAVG: 14500 -25.0594 31.8755 14.3679 30.8265 -88.6293 -15.6665 15.996 -13.637 -7.76719 TIMING: 14500 CPU: 140.552, 0.00950699/step Wall: 140.552, 0.00950699/step, 0.225791 hours remaining, 3726.410156 MB of memory in use. ENERGY: 14500 1868.8295 10502.6374 6961.7449 86.2351 -81631.0738 717.5406 0.0000 0.0000 24357.3401 -37136.7462 309.5362 -61494.0863 -36935.4716 309.8149 132.3711 155.2195 350562.5261 -40.4489 -40.4853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 142.458 LDB: ============== END OF LOAD BALANCING =============== 142.458 LDB: =============== DONE WITH MIGRATION ================ 142.459 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 142.838 LDB: Largest compute 1994 load 0.048687 is 14.7% of average load 0.331663 LDB: Average compute 0.011298 is 3.4% of average load 0.331663 LDB: TIME 142.84 LOAD: AVG 0.331663 MAX 0.361385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3726.41 MB LDB: TIME 142.843 LOAD: AVG 0.331663 MAX 0.361385 PROXIES: TOTAL 1151 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3726.41 MB LDB: TIME 142.846 LOAD: AVG 0.331663 MAX 0.34915 PROXIES: TOTAL 1151 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3726.41 MB LDB: ============== END OF LOAD BALANCING =============== 142.848 LDB: =============== DONE WITH MIGRATION ================ 142.851 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 393.441 -77.4101 -144.097 -77.4101 134.432 -286.208 -144.097 -286.208 251.036 GPRESSURE: 15000 347.085 -70.885 -135.559 65.8231 163.76 -226.97 77.1003 -142.53 336.715 PRESSAVG: 15000 -42.1859 -2.9946 -14.22 -2.9946 -66.3736 20.4735 -14.22 20.4735 -11.685 GPRESSAVG: 15000 -41.0031 -5.29686 -16.8114 -1.45373 -66.9343 21.5183 -13.342 20.7004 -12.7192 TIMING: 15000 CPU: 145.291, 0.00947787/step Wall: 145.291, 0.00947787/step, 0.223783 hours remaining, 3726.539062 MB of memory 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 1894.5432 10445.9762 6893.3363 95.6736 -81314.2156 470.1619 0.0000 0.0000 24412.3299 -37102.1945 310.2351 -61514.5244 -36933.4580 309.3859 259.6363 282.5199 350701.2704 -40.0815 -40.2189 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 87.3209 -515.808 -352.86 -515.808 162.43 232.892 -352.86 232.892 473.427 GPRESSURE: 15500 151.192 -458.274 -304.291 -372.606 155.194 238.236 -286.118 141.343 399.443 PRESSAVG: 15500 -12.9294 -83.1977 -41.4765 -83.1977 -94.9209 4.45952 -41.4765 4.45952 15.758 GPRESSAVG: 15500 -11.8942 -82.3979 -39.6396 -84.5642 -95.5081 6.83115 -42.5405 2.42729 15.9158 TIMING: 15500 CPU: 149.996, 0.00940941/step Wall: 149.996, 0.00940941/step, 0.22086 hours remaining, 3732.539062 MB of memory in use. ENERGY: 15500 1870.3947 10322.5395 6958.5391 104.5902 -81377.7821 635.8822 0.0000 0.0000 24335.7359 -37150.1004 309.2617 -61485.8364 -36996.5268 309.0061 241.0592 235.2759 351206.2548 -30.6974 -30.4955 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 369.958 -161.253 -253.51 -161.253 -712.852 -286.126 -253.51 -286.126 -331.732 GPRESSURE: 16000 324.039 -294.788 -219.25 -149.148 -645.128 -302.263 -77.9107 -204.548 -330.224 PRESSAVG: 16000 -18.9516 -10.3859 -55.0485 -10.3859 -142.949 26.6038 -55.0485 26.6038 7.4095 GPRESSAVG: 16000 -18.7921 -11.0766 -55.7271 -12.2117 -143.931 26.4646 -54.8369 28.0926 6.73392 TIMING: 16000 CPU: 154.795, 0.00959811/step Wall: 154.795, 0.00959811/step, 0.223956 hours remaining, 3732.539062 MB of memory in use. ENERGY: 16000 1868.9675 10459.1281 6887.7337 79.2367 -81453.4478 662.8381 0.0000 0.0000 24166.3347 -37329.2089 307.1089 -61495.5437 -37173.1566 308.9815 -224.8753 -217.1042 351369.4334 -51.4970 -51.9963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 157.635 LDB: ============== END OF LOAD BALANCING =============== 157.635 LDB: =============== DONE WITH MIGRATION ================ 157.636 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 158.011 LDB: Largest compute 1994 load 0.056391 is 17.0% of average load 0.331011 LDB: Average compute 0.011270 is 3.4% of average load 0.331011 LDB: TIME 158.014 LOAD: AVG 0.331011 MAX 0.358237 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3732.54 MB LDB: TIME 158.016 LOAD: AVG 0.331011 MAX 0.358237 PROXIES: TOTAL 1151 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3732.54 MB LDB: TIME 158.02 LOAD: AVG 0.331011 MAX 0.349043 PROXIES: TOTAL 1151 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3732.54 MB LDB: ============== END OF LOAD BALANCING =============== 158.023 LDB: =============== DONE WITH MIGRATION ================ 158.025 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 -195.321 -57.7637 128.561 -57.7637 -718.306 68.9362 128.561 68.9362 -655.382 GPRESSURE: 16500 -220.455 -205.807 288.335 17.2276 -438.484 73.7385 185.112 155.506 -783.12 PRESSAVG: 16500 -33.6082 -30.0744 57.1888 -30.0744 -61.6497 10.9044 57.1888 10.9044 1.84411 GPRESSAVG: 16500 -33.9212 -30.9392 59.1451 -30.6048 -60.8118 11.3941 57.0853 13.3219 2.0451 TIMING: 16500 CPU: 159.515, 0.00944091/step Wall: 159.515, 0.00944091/step, 0.218977 hours remaining, 3738.539062 MB of memory in use. ENERGY: 16500 1903.6444 10376.6575 6909.7252 87.2952 -81272.2083 444.1656 0.0000 0.0000 24413.4272 -37137.2932 310.2490 -61550.7204 -36888.4639 308.7494 -523.0030 -480.6865 352779.0720 -31.1379 -30.8959 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 23.1384 -145.787 -220.303 -145.787 -318.043 210.564 -220.303 210.564 -845.669 GPRESSURE: 17000 -173.886 -214.736 -170.245 42.6454 -174.42 96.6473 -271.475 210.324 -785.1 PRESSAVG: 17000 32.4368 -16.006 1.66946 -16.006 -108.012 38.9868 1.66946 38.9868 -12.1667 GPRESSAVG: 17000 30.6363 -17.7498 -1.08167 -14.1397 -108.609 38.577 1.75446 38.6792 -13.2453 TIMING: 17000 CPU: 164.275, 0.00951888/step Wall: 164.275, 0.00951888/step, 0.219463 hours remaining, 3738.539062 MB of memory in use. ENERGY: 17000 1964.5100 10426.5510 6926.5168 81.7386 -81560.0974 598.4786 0.0000 0.0000 24436.9252 -37125.3772 310.5476 -61562.3024 -36970.5772 309.8058 -380.1914 -377.8019 351779.0177 -29.2472 -30.4061 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 -140.616 120.909 154.037 120.909 -534.569 92.093 154.037 92.093 -21.0601 GPRESSURE: 17500 -106.878 67.0241 282.008 170.782 -476.306 117.605 174.248 -113.378 -36.07 PRESSAVG: 17500 -86.4615 48.7179 8.15459 48.7179 -85.2667 31.6777 8.15459 31.6777 21.2821 GPRESSAVG: 17500 -84.5331 50.768 7.65765 49.4684 -84.733 32.6586 5.87624 32.476 20.7945 TIMING: 17500 CPU: 168.968, 0.00938599/step Wall: 168.968, 0.00938599/step, 0.215096 hours remaining, 3738.539062 MB of memory in use. ENERGY: 17500 1886.4190 10400.9416 6922.2671 92.5745 -81226.4758 574.3711 0.0000 0.0000 24457.3829 -36892.5195 310.8076 -61349.9025 -36634.4073 309.8228 -232.0817 -206.4181 351898.5609 -50.1487 -49.4905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 172.745 LDB: ============== END OF LOAD BALANCING =============== 172.745 LDB: =============== DONE WITH MIGRATION ================ 172.746 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 173.121 LDB: Largest compute 1840 load 0.059586 is 18.0% of average load 0.330879 LDB: Average compute 0.011281 is 3.4% of average load 0.330879 LDB: TIME 173.124 LOAD: AVG 0.330879 MAX 0.361518 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3738.54 MB LDB: TIME 173.126 LOAD: AVG 0.330879 MAX 0.361518 PROXIES: TOTAL 1151 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3738.54 MB LDB: TIME 173.13 LOAD: AVG 0.330879 MAX 0.348953 PROXIES: TOTAL 1149 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3738.54 MB LDB: ============== END OF LOAD BALANCING =============== 173.133 LDB: =============== DONE WITH MIGRATION ================ 173.135 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 18000 TO 310 KELVIN. PRESSURE: 18000 -386.708 -179.45 19.7008 -179.45 -162.894 83.6248 19.7008 83.6248 -832.731 GPRESSURE: 18000 -419.793 43.7054 -18.6806 -148.09 -261.02 17.6779 -131.038 -9.20601 -661.621 PRESSAVG: 18000 -32.3546 -35.8295 -12.0545 -35.8295 -96.8301 4.17337 -12.0545 4.17337 8.31628 GPRESSAVG: 18000 -32.9075 -32.6751 -11.8206 -36.2846 -95.9029 3.98122 -10.8205 5.32231 7.95293 TIMING: 18000 CPU: 173.684, 0.00943205/step Wall: 173.684, 0.00943205/step, 0.214841 hours remaining, 3738.539062 MB of memory in use. ENERGY: 18000 1919.6687 10446.0031 6890.3693 96.5332 -81265.3133 534.2454 0.0000 0.0000 24283.1543 -37095.3394 308.5935 -61378.4936 -37062.9135 310.4071 -460.7778 -447.4782 351666.5031 -40.2895 -40.2858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE AT STEP 18500 WRITING COORDINATES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 18500 TO 310 KELVIN. PRESSURE: 18500 -251.091 166.094 35.8722 166.094 -155.693 -251.767 35.8722 -251.767 -312.421 GPRESSURE: 18500 -274.444 205.655 -19.2576 97.0597 -49.642 -188.542 92.7769 -267.805 -302.34 PRESSAVG: 18500 -50.4569 -28.6474 22.1801 -28.6474 -97.9446 30.1133 22.1801 30.1133 1.11672 GPRESSAVG: 18500 -50.0146 -27.6778 22.001 -25.1316 -97.2342 29.6607 21.886 30.0041 0.652835 TIMING: 18500 CPU: 178.413, 0.00945914/step Wall: 178.413, 0.00945914/step, 0.214144 hours remaining, 3744.539062 MB of memory in use. ENERGY: 18500 1899.8343 10562.8568 6942.9376 89.6870 -81639.5320 654.8880 0.0000 0.0000 24134.3034 -37355.0249 306.7019 -61489.3283 -37304.0700 310.2035 -239.7351 -208.8089 351984.1663 -49.0949 -48.8653 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 -286.652 -140.159 298.111 -140.159 -61.0698 426.851 298.111 426.851 -323.883 GPRESSURE: 19000 -235.92 6.31466 343.746 -119.414 -50.3225 441.168 335.45 307.111 -329.34 PRESSAVG: 19000 -122.562 -10.8167 -0.644751 -10.8167 -88.569 -11.7281 -0.644751 -11.7281 10.5289 GPRESSAVG: 19000 -121.492 -13.7262 -0.569121 -10.8569 -88.4799 -11.5624 -1.37305 -12.4459 9.69581 TIMING: 19000 CPU: 183.184, 0.00954155/step Wall: 183.184, 0.00954155/step, 0.214685 hours remaining, 3744.539062 MB of memory in use. ENERGY: 19000 1917.8830 10603.7663 6906.0423 100.9381 -81087.8647 395.4718 0.0000 0.0000 24423.0428 -36740.7204 310.3712 -61163.7632 -36510.5335 309.0544 -223.8680 -205.1943 352574.8278 -66.8673 -66.7587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 187.922 LDB: ============== END OF LOAD BALANCING =============== 187.922 LDB: =============== DONE WITH MIGRATION ================ 187.923 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 188.301 LDB: Largest compute 1994 load 0.058569 is 17.7% of average load 0.331106 LDB: Average compute 0.011260 is 3.4% of average load 0.331106 LDB: TIME 188.303 LOAD: AVG 0.331106 MAX 0.368279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3744.54 MB LDB: TIME 188.306 LOAD: AVG 0.331106 MAX 0.368279 PROXIES: TOTAL 1149 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3744.54 MB LDB: TIME 188.313 LOAD: AVG 0.331106 MAX 0.349248 PROXIES: TOTAL 1145 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3744.54 MB LDB: ============== END OF LOAD BALANCING =============== 188.315 LDB: =============== DONE WITH MIGRATION ================ 188.318 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 -382.401 -239.968 0.606319 -239.968 -75.445 301.582 0.606319 301.582 419.645 GPRESSURE: 19500 -404.335 -357.848 24.6247 -103.352 40.4669 353.224 -91.1001 241.231 332.755 PRESSAVG: 19500 -83.0036 -33.2544 -11.1022 -33.2544 -149.895 17.0518 -11.1022 17.0518 1.63981 GPRESSAVG: 19500 -83.4988 -32.8236 -10.727 -33.3412 -148.636 16.5582 -11.3343 19.1847 2.43491 TIMING: 19500 CPU: 188.066, 0.00976506/step Wall: 188.066, 0.00976506/step, 0.218358 hours remaining, 3744.539062 MB of memory in use. ENERGY: 19500 1832.7357 10451.2142 6891.7490 91.8884 -81460.1004 717.1855 0.0000 0.0000 24330.7161 -37144.6115 309.1979 -61475.3276 -37018.8753 310.4045 -12.7338 -10.3711 351007.2562 -77.0862 -76.5667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 REASSIGNING VELOCITIES AT STEP 20000 TO 310 KELVIN. PRESSURE: 20000 200.987 143.849 -53.9395 143.849 102.353 -182.177 -53.9395 -182.177 394.079 GPRESSURE: 20000 295.882 -118.933 -38.2373 296.166 119.332 -134.764 -237.287 -107.96 357.365 PRESSAVG: 20000 -98.373 -98.9358 15.4131 -98.9358 -79.4872 20.6929 15.4131 20.6929 0.765065 GPRESSAVG: 20000 -98.5674 -99.863 13.9912 -99.187 -79.3164 19.3248 16.0388 21.3436 1.16253 TIMING: 20000 CPU: 192.785, 0.00943717/step Wall: 192.785, 0.00943717/step, 0.209715 hours remaining, 3750.539062 MB of memory 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 1857.3448 10395.5191 6925.7954 79.8219 -81799.8063 877.1321 0.0000 0.0000 24346.4905 -37317.7024 309.3984 -61664.1930 -37079.6065 308.1722 232.4729 257.5264 350016.0272 -59.0317 -58.9071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 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 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 533.207 -98.2879 152.236 -98.2879 -365.769 -6.9861 152.236 -6.9861 370.344 GPRESSURE: 20500 519.581 -127.189 20.9028 -81.7777 -293.446 -66.9676 151.681 155.741 444.421 PRESSAVG: 20500 -79.5643 -48.086 51.8866 -48.086 -54.199 -11.1816 51.8866 -11.1816 -8.41275 GPRESSAVG: 20500 -80.569 -48.2941 51.327 -45.5456 -54.9294 -10.4974 51.4729 -10.4374 -6.54468 TIMING: 20500 CPU: 197.503, 0.00943645/step Wall: 197.503, 0.00943645/step, 0.208388 hours remaining, 3750.539062 MB of memory in use. ENERGY: 20500 1903.9893 10352.7130 6973.6705 93.3465 -81628.1613 802.3834 0.0000 0.0000 24299.8676 -37202.1911 308.8059 -61502.0587 -37027.3840 308.9215 179.2605 223.5187 349341.6774 -47.3920 -47.3477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 203.185 LDB: ============== END OF LOAD BALANCING =============== 203.185 LDB: =============== DONE WITH MIGRATION ================ 203.186 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 203.566 LDB: Largest compute 1840 load 0.053235 is 16.0% of average load 0.332806 LDB: Average compute 0.011341 is 3.4% of average load 0.332806 LDB: TIME 203.569 LOAD: AVG 0.332806 MAX 0.365823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3750.54 MB LDB: TIME 203.571 LOAD: AVG 0.332806 MAX 0.365823 PROXIES: TOTAL 1145 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3750.54 MB LDB: TIME 203.576 LOAD: AVG 0.332806 MAX 0.350794 PROXIES: TOTAL 1145 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3750.54 MB LDB: ============== END OF LOAD BALANCING =============== 203.578 LDB: =============== DONE WITH MIGRATION ================ 203.58 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 133.95 184.799 57.0038 184.799 396.751 -107.882 57.0038 -107.882 474.419 GPRESSURE: 21000 163.501 233.558 259.102 175.853 421.787 -25.2527 150.375 -130.357 487.403 PRESSAVG: 21000 48.1375 -17.7792 12.5899 -17.7792 -29.8446 -23.2575 12.5899 -23.2575 17.9394 GPRESSAVG: 21000 49.7437 -18.1924 15.281 -17.6527 -28.7009 -22.5658 12.5289 -23.4471 17.7486 TIMING: 21000 CPU: 202.522, 0.0100368/step Wall: 202.522, 0.0100368/step, 0.220252 hours remaining, 3756.667969 MB of memory in use. ENERGY: 21000 1887.4583 10592.3677 6877.9273 96.5747 -81664.6860 782.4344 0.0000 0.0000 24318.8514 -37109.0722 309.0471 -61427.9236 -37002.9842 310.9663 335.0401 357.5637 350060.6118 12.0774 12.9304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE AT STEP 21500 WRITING COORDINATES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 21500 TO 310 KELVIN. PRESSURE: 21500 -378.465 -80.4228 -303.459 -80.4228 -655.849 271.143 -303.459 271.143 20.2676 GPRESSURE: 21500 -343.445 11.5937 -332.689 -112.481 -505.713 170.18 -329.214 406.923 -73.9766 PRESSAVG: 21500 -107.761 -15.107 19.951 -15.107 -125.597 -13.7237 19.951 -13.7237 -15.6265 GPRESSAVG: 21500 -106.647 -15.2015 19.8492 -14.9049 -123.99 -14.9701 20.184 -14.2059 -15.3611 TIMING: 21500 CPU: 207.244, 0.00944479/step Wall: 207.244, 0.00944479/step, 0.205949 hours remaining, 3756.667969 MB of memory in use. ENERGY: 21500 1918.4473 10403.8842 7004.3753 87.6340 -81498.7902 536.6668 0.0000 0.0000 24351.9620 -37195.8206 309.4679 -61547.7826 -36971.7164 308.7061 -338.0153 -307.7113 350179.7877 -82.9948 -81.9995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 WRITING COORDINATES TO DCD FILE AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 22000 TO 310 KELVIN. PRESSURE: 22000 -940.333 86.5717 -87.4226 86.5717 -367.603 39.7379 -87.4226 39.7379 338.27 GPRESSURE: 22000 -871.964 201.738 -146.383 281.46 -350.569 143.888 -156.12 60.3889 325.63 PRESSAVG: 22000 -87.7447 -17.7658 25.3345 -17.7658 -98.1687 50.4921 25.3345 50.4921 -7.63644 GPRESSAVG: 22000 -87.5398 -18.22 25.9033 -17.8575 -97.6692 48.8987 25.9295 50.1236 -6.70944 TIMING: 22000 CPU: 211.952, 0.00941577/step Wall: 211.952, 0.00941577/step, 0.204008 hours remaining, 3756.667969 MB of memory in use. ENERGY: 22000 1919.7384 10345.4083 6970.4854 104.7019 -81239.1896 330.9249 0.0000 0.0000 24363.4638 -37204.4669 309.6141 -61567.9307 -36992.7376 308.4048 -323.2224 -298.9674 349723.9367 -64.5166 -63.9728 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 -49.4393 -100.297 -330.756 -100.297 -95.2736 -144.604 -330.756 -144.604 70.3471 GPRESSURE: 22500 -12.638 -199.654 -262.387 -133.528 -27.9238 -222.336 -540.059 -105.574 67.8828 PRESSAVG: 22500 -63.3074 -20.425 -33.1566 -20.425 6.04382 48.6086 -33.1566 48.6086 -1.01564 GPRESSAVG: 22500 -63.6818 -19.4983 -31.4812 -22.0453 6.6387 48.4179 -34.1396 48.723 -1.42835 TIMING: 22500 CPU: 216.704, 0.00950352/step Wall: 216.704, 0.00950352/step, 0.20459 hours remaining, 3756.667969 MB of memory in use. ENERGY: 22500 1916.3726 10505.0738 6868.5705 90.7942 -81660.8894 715.2168 0.0000 0.0000 24668.5812 -36896.2802 313.4915 -61564.8614 -36602.7432 309.5047 -24.7886 9.1070 350549.8637 -19.4264 -19.4905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 218.609 LDB: ============== END OF LOAD BALANCING =============== 218.609 LDB: =============== DONE WITH MIGRATION ================ 218.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 218.986 LDB: Largest compute 1994 load 0.053582 is 16.2% of average load 0.331483 LDB: Average compute 0.011319 is 3.4% of average load 0.331483 LDB: TIME 218.989 LOAD: AVG 0.331483 MAX 0.360988 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3756.67 MB LDB: TIME 218.991 LOAD: AVG 0.331483 MAX 0.360988 PROXIES: TOTAL 1145 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3756.67 MB LDB: TIME 218.994 LOAD: AVG 0.331483 MAX 0.349524 PROXIES: TOTAL 1144 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3756.67 MB LDB: ============== END OF LOAD BALANCING =============== 218.997 LDB: =============== DONE WITH MIGRATION ================ 218.999 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 -323.25 114.908 76.7048 114.908 -246.191 163.955 76.7048 163.955 -338.557 GPRESSURE: 23000 -468.397 212.302 305.127 -100.131 26.604 218.087 -90.8044 126.684 -336.886 PRESSAVG: 23000 2.40357 0.568721 23.6895 0.568721 -26.8156 7.62813 23.6895 7.62813 12.9363 GPRESSAVG: 23000 2.5094 0.471764 24.7569 -1.40602 -26.4295 7.4352 23.8074 8.8137 11.9663 TIMING: 23000 CPU: 221.542, 0.00967586/step Wall: 221.542, 0.00967586/step, 0.206956 hours remaining, 3756.667969 MB of memory in use. ENERGY: 23000 1856.2518 10379.2090 6937.7209 94.1879 -81480.3581 566.6418 0.0000 0.0000 24470.5831 -37175.7637 310.9754 -61646.3467 -36930.4724 311.2830 -302.6660 -259.5596 350312.3135 -3.8252 -3.9846 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 -407.435 -79.0665 227.27 -79.0665 221.917 125.719 227.27 125.719 -65.2592 GPRESSURE: 23500 -302.406 -95.0295 37.7192 -137.542 215.043 154.416 344.94 148.363 -114.11 PRESSAVG: 23500 -79.3521 2.87257 32.2828 2.87257 -58.8019 11.5119 32.2828 11.5119 -3.70921 GPRESSAVG: 23500 -81.0041 4.70251 30.3602 2.03758 -57.6674 11.5726 30.0435 10.5582 -4.22635 TIMING: 23500 CPU: 226.247, 0.00941154/step Wall: 226.247, 0.00941154/step, 0.199995 hours remaining, 3756.667969 MB of memory in use. ENERGY: 23500 1917.4300 10348.0784 6911.0889 84.4594 -81411.9943 615.6524 0.0000 0.0000 24288.5073 -37246.7779 308.6615 -61535.2852 -37073.7038 309.3059 -83.5922 -67.1576 350616.2137 -47.2877 -47.6326 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 105.074 -135.635 263.975 -135.635 -209.554 211.562 263.975 211.562 48.1963 GPRESSURE: 24000 193.804 31.5744 172.855 -197.195 -178.974 352.352 237.417 218.697 -8.8732 PRESSAVG: 24000 -42.5479 10.3758 48.8105 10.3758 -90.0448 -6.74302 48.8105 -6.74302 -3.61439 GPRESSAVG: 24000 -41.6883 13.6767 48.1683 12.2603 -89.9188 -7.23394 48.7859 -4.21073 -2.92489 TIMING: 24000 CPU: 230.971, 0.00944715/step Wall: 230.971, 0.00944715/step, 0.19944 hours remaining, 3762.667969 MB of memory in use. ENERGY: 24000 1910.1801 10352.1315 6925.0330 90.8550 -81499.7455 626.0228 0.0000 0.0000 24392.8475 -37202.6756 309.9875 -61595.5231 -36968.4172 308.8169 -18.7613 1.9854 350930.1384 -45.4024 -44.8440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 233.824 LDB: ============== END OF LOAD BALANCING =============== 233.824 LDB: =============== DONE WITH MIGRATION ================ 233.825 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 234.206 LDB: Largest compute 3338 load 0.056573 is 17.0% of average load 0.332409 LDB: Average compute 0.011315 is 3.4% of average load 0.332409 LDB: TIME 234.209 LOAD: AVG 0.332409 MAX 0.364325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3762.67 MB LDB: TIME 234.211 LOAD: AVG 0.332409 MAX 0.364325 PROXIES: TOTAL 1144 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3762.67 MB LDB: TIME 234.216 LOAD: AVG 0.332409 MAX 0.35038 PROXIES: TOTAL 1140 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3762.67 MB LDB: ============== END OF LOAD BALANCING =============== 234.218 LDB: =============== DONE WITH MIGRATION ================ 234.221 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 -174.852 -69.7886 325.017 -69.7886 -166.218 -13.8104 325.017 -13.8104 -7.08484 GPRESSURE: 24500 -142.784 75.5392 411.197 -224.57 -148.244 -39.2564 179.361 -4.15484 39.4178 PRESSAVG: 24500 -24.2469 28.322 -22.567 28.322 -27.8719 -10.6331 -22.567 -10.6331 14.2671 GPRESSAVG: 24500 -24.9389 26.9172 -21.7695 28.6645 -25.2667 -10.6861 -22.4513 -7.11703 14.4361 TIMING: 24500 CPU: 235.707, 0.00947127/step Wall: 235.707, 0.00947127/step, 0.198633 hours remaining, 3762.667969 MB of memory in use. ENERGY: 24500 1889.7337 10383.4796 6902.1938 90.2150 -81505.5272 708.9711 0.0000 0.0000 24705.3102 -36825.6238 313.9583 -61530.9340 -36452.2173 309.6052 -116.0517 -83.8702 350158.9298 -12.6172 -11.9232 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 121.046 -30.787 -48.7354 -30.787 -306.756 24.9746 -48.7354 24.9746 -327.706 GPRESSURE: 25000 135.065 -9.29183 -156.786 -141.361 -178.429 8.4863 -112.256 76.4299 -312.39 PRESSAVG: 25000 -50.7463 52.6756 -15.6674 52.6756 -15.5537 67.8428 -15.6674 67.8428 -20.1207 GPRESSAVG: 25000 -49.437 53.4568 -15.7758 52.5072 -17.3209 67.7118 -13.5983 65.8087 -19.1649 TIMING: 25000 CPU: 240.38, 0.00934644/step Wall: 240.38, 0.00934644/step, 0.194718 hours remaining, 3762.667969 MB of memory 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 1900.7540 10305.3260 6945.9086 98.2427 -81351.9825 618.3996 0.0000 0.0000 24404.6368 -37078.7148 310.1373 -61483.3516 -36885.2057 310.3004 -171.1387 -118.5846 350794.2924 -28.8069 -28.6409 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 -126.434 79.5456 171.919 79.5456 411.63 -80.5162 171.919 -80.5162 12.4882 GPRESSURE: 25500 -38.5153 127.192 228.078 136.433 381.235 -24.1033 116.674 -137.362 32.7977 PRESSAVG: 25500 -5.39756 -36.3407 44.2393 -36.3407 -56.4712 -16.2936 44.2393 -16.2936 22.8577 GPRESSAVG: 25500 -6.64474 -33.8642 45.0249 -35.3993 -55.0158 -14.1031 44.3091 -18.1188 21.6734 TIMING: 25500 CPU: 245.141, 0.00952271/step Wall: 245.141, 0.00952271/step, 0.197067 hours remaining, 3762.667969 MB of memory in use. ENERGY: 25500 1906.9656 10284.2201 6934.6320 82.8677 -81700.4488 826.3282 0.0000 0.0000 24352.8441 -37312.5911 309.4791 -61665.4352 -37158.9899 309.7496 99.2279 125.1725 349824.8250 -13.0037 -13.3290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 248.943 LDB: ============== END OF LOAD BALANCING =============== 248.943 LDB: =============== DONE WITH MIGRATION ================ 248.945 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 249.322 LDB: Largest compute 1994 load 0.056918 is 17.1% of average load 0.332742 LDB: Average compute 0.011344 is 3.4% of average load 0.332742 LDB: TIME 249.326 LOAD: AVG 0.332742 MAX 0.363328 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3762.67 MB LDB: TIME 249.328 LOAD: AVG 0.332742 MAX 0.363328 PROXIES: TOTAL 1140 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3762.67 MB LDB: TIME 249.333 LOAD: AVG 0.332742 MAX 0.35093 PROXIES: TOTAL 1140 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3762.67 MB LDB: ============== END OF LOAD BALANCING =============== 249.335 LDB: =============== DONE WITH MIGRATION ================ 249.337 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 -110.079 -330.358 -334.763 -330.358 142.987 197.006 -334.763 197.006 1045.48 GPRESSURE: 26000 -129.968 -240.813 -448.054 -374.142 123.887 147.244 -283.4 10.5107 1137.26 PRESSAVG: 26000 54.6039 -60.6863 -19.6458 -60.6863 43.4307 33.0734 -19.6458 33.0734 -3.89637 GPRESSAVG: 26000 54.8942 -60.8753 -18.4376 -61.5111 44.1532 32.3338 -20.7527 32.6318 -4.1029 TIMING: 26000 CPU: 249.877, 0.00947195/step Wall: 249.877, 0.00947195/step, 0.194701 hours remaining, 3762.667969 MB of memory in use. ENERGY: 26000 1829.4546 10427.1150 6950.8671 88.3165 -81469.1495 745.6748 0.0000 0.0000 24426.3934 -37001.3280 310.4138 -61427.7213 -36834.9669 309.6687 359.4624 377.0599 349399.2560 31.3794 31.6482 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 -77.2458 -146.249 83.2099 -146.249 350.997 -66.6699 83.2099 -66.6699 -354.378 GPRESSURE: 26500 60.7582 -136.124 171.716 36.0783 207.982 -126.896 84.3774 -167.048 -292.748 PRESSAVG: 26500 -84.9594 -52.9556 37.7474 -52.9556 -33.9965 -33.7286 37.7474 -33.7286 2.88052 GPRESSAVG: 26500 -85.409 -53.2103 37.0728 -51.26 -34.1019 -35.5245 38.0686 -35.5927 0.612283 TIMING: 26500 CPU: 254.625, 0.00949498/step Wall: 254.625, 0.00949498/step, 0.193856 hours remaining, 3762.667969 MB of memory in use. ENERGY: 26500 1960.6114 10453.1808 6889.4976 92.3752 -81507.1620 706.3117 0.0000 0.0000 24396.0540 -37009.1313 310.0282 -61405.1853 -36789.1428 310.0378 -26.8758 -8.0026 351435.4950 -38.6918 -39.6329 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 12.2157 -159.509 207.099 -159.509 587.61 12.3167 207.099 12.3167 315.291 GPRESSURE: 27000 -30.0019 -426.809 185.517 8.85452 562.138 147.716 162.476 -42.9745 415.807 PRESSAVG: 27000 -39.4579 -46.8387 6.27558 -46.8387 29.8253 -18.1682 6.27558 -18.1682 -6.84558 GPRESSAVG: 27000 -40.1622 -48.4836 5.99751 -48.5949 29.6846 -17.5717 5.85991 -18.0423 -7.57046 TIMING: 27000 CPU: 259.402, 0.00955429/step Wall: 259.402, 0.00955429/step, 0.19374 hours remaining, 3762.667969 MB of memory in use. ENERGY: 27000 1895.0020 10563.0843 6932.7860 83.0552 -81711.0259 808.6486 0.0000 0.0000 23974.0840 -37454.3657 304.6658 -61428.4497 -37439.2342 310.4179 305.0388 315.9809 350563.8051 -5.4927 -6.0160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 264.123 LDB: ============== END OF LOAD BALANCING =============== 264.124 LDB: =============== DONE WITH MIGRATION ================ 264.125 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 264.504 LDB: Largest compute 3353 load 0.060658 is 18.2% of average load 0.333268 LDB: Average compute 0.011336 is 3.4% of average load 0.333268 LDB: TIME 264.507 LOAD: AVG 0.333268 MAX 0.363026 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3762.67 MB LDB: TIME 264.51 LOAD: AVG 0.333268 MAX 0.363026 PROXIES: TOTAL 1140 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3762.67 MB LDB: TIME 264.513 LOAD: AVG 0.333268 MAX 0.351448 PROXIES: TOTAL 1139 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3762.67 MB LDB: ============== END OF LOAD BALANCING =============== 264.515 LDB: =============== DONE WITH MIGRATION ================ 264.518 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 -40.6405 93.0094 -463.05 93.0094 -155.574 -14.7166 -463.05 -14.7166 134.514 GPRESSURE: 27500 -106.135 86.9038 -422.456 86.6232 -48.3208 -95.0159 -539.468 -6.61058 162.743 PRESSAVG: 27500 -103.952 -45.9202 90.8376 -45.9202 3.01227 13.4619 90.8376 13.4619 4.22795 GPRESSAVG: 27500 -104.273 -45.2723 88.9871 -44.9488 2.79472 13.5853 92.5743 11.8134 3.33191 TIMING: 27500 CPU: 264.13, 0.009456/step Wall: 264.13, 0.009456/step, 0.190433 hours remaining, 3762.667969 MB of memory in use. ENERGY: 27500 1924.6324 10511.4064 6949.1093 91.4361 -81575.1421 715.3421 0.0000 0.0000 24300.7863 -37082.4295 308.8176 -61383.2158 -36949.6895 309.2574 -20.5667 2.7622 349936.7099 -32.2371 -32.7153 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 203.641 -158.538 75.716 -158.538 -201.152 -218.636 75.716 -218.636 159.98 GPRESSURE: 28000 134.652 10.6087 85.4816 -169.845 -82.2703 -88.282 51.516 -120.893 81.965 PRESSAVG: 28000 -78.247 6.95244 59.0217 6.95244 -25.2997 -1.43838 59.0217 -1.43838 -5.59853 GPRESSAVG: 28000 -79.1195 7.43307 56.0172 5.22554 -26.9762 0.779928 58.4666 -1.60307 -6.46281 TIMING: 28000 CPU: 268.958, 0.00965746/step Wall: 268.958, 0.00965745/step, 0.193149 hours remaining, 3762.667969 MB of memory in use. ENERGY: 28000 1912.8245 10519.0002 6965.0720 88.8614 -81663.2727 848.2511 0.0000 0.0000 24453.6240 -36875.6395 310.7598 -61329.2635 -36661.3466 310.8271 54.1563 44.7822 350706.0941 -36.3817 -37.5195 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 -45.295 315.307 -135.299 315.307 -362.766 -133.304 -135.299 -133.304 -40.5355 GPRESSURE: 28500 -58.1187 271.647 -238.63 260.223 -249.295 -131.143 -210.768 -82.169 19.0467 PRESSAVG: 28500 -59.0805 -0.632303 -26.6534 -0.632303 -58.5227 -16.8448 -26.6534 -16.8448 -9.23045 GPRESSAVG: 28500 -57.632 0.904784 -25.818 0.31878 -57.3327 -15.8094 -28.7785 -15.3447 -8.99602 TIMING: 28500 CPU: 273.642, 0.00936622/step Wall: 273.642, 0.00936622/step, 0.186024 hours remaining, 3762.667969 MB of memory in use. ENERGY: 28500 1881.1346 10355.5705 6912.4177 84.8648 -81146.4630 561.8589 0.0000 0.0000 24390.4416 -36960.1749 309.9569 -61350.6165 -36793.6663 310.7193 -149.5322 -96.1223 350723.6543 -42.2779 -41.3202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 279.338 LDB: ============== END OF LOAD BALANCING =============== 279.338 LDB: =============== DONE WITH MIGRATION ================ 279.339 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 279.717 LDB: Largest compute 1840 load 0.057011 is 17.2% of average load 0.331893 LDB: Average compute 0.011332 is 3.4% of average load 0.331893 LDB: TIME 279.719 LOAD: AVG 0.331893 MAX 0.363302 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3762.67 MB LDB: TIME 279.722 LOAD: AVG 0.331893 MAX 0.363302 PROXIES: TOTAL 1139 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3762.67 MB LDB: TIME 279.727 LOAD: AVG 0.331893 MAX 0.35002 PROXIES: TOTAL 1140 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3762.67 MB LDB: ============== END OF LOAD BALANCING =============== 279.729 LDB: =============== DONE WITH MIGRATION ================ 279.731 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 624.655 -299.984 -378.124 -299.984 109.08 203.319 -378.124 203.319 263.437 GPRESSURE: 29000 750.779 -309.559 -312.068 -230.749 198.271 224.762 -91.9508 164.216 127.987 PRESSAVG: 29000 25.8614 48.6942 10.4291 48.6942 66.3365 -23.3642 10.4291 -23.3642 -4.22843 GPRESSAVG: 29000 27.1688 50.4761 10.0607 47.9691 66.6694 -21.9397 10.6887 -24.1585 -5.81674 TIMING: 29000 CPU: 278.505, 0.00972775/step Wall: 278.505, 0.00972775/step, 0.191853 hours remaining, 3762.667969 MB of memory in use. ENERGY: 29000 1888.3549 10582.2165 6929.8340 109.3154 -81587.6824 756.6855 0.0000 0.0000 24608.9276 -36712.3485 312.7335 -61321.2762 -36583.9682 312.0383 332.3906 359.0122 349700.4937 29.3232 29.3405 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 160.089 -17.9535 -444.349 -17.9535 -276.987 273.87 -444.349 273.87 -332.245 GPRESSURE: 29500 2.07135 -40.9137 -366.441 -104.233 -31.8626 372.266 -406.581 209.508 -402.436 PRESSAVG: 29500 -15.1746 -5.42458 13.9909 -5.42458 48.1165 41.6911 13.9909 41.6911 -7.52296 GPRESSAVG: 29500 -15.9333 -6.00863 14.0539 -7.56979 49.3543 44.2506 14.8384 43.0198 -8.44989 TIMING: 29500 CPU: 283.247, 0.00948219/step Wall: 283.247, 0.00948219/step, 0.185693 hours remaining, 3762.667969 MB of memory in use. ENERGY: 29500 1967.7942 10580.5853 6970.7641 93.9103 -81532.2194 673.8894 0.0000 0.0000 24158.1232 -37087.1529 307.0046 -61245.2761 -37013.9855 311.8004 -149.7141 -144.0756 351200.0873 8.4730 8.3237 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 -242.603 -49.9007 -43.5453 -49.9007 -205.562 128.392 -43.5453 128.392 -495.293 GPRESSURE: 30000 -217.006 6.08884 -158.971 -66.9155 -173.332 101.328 -65.8742 159.56 -424.57 PRESSAVG: 30000 -13.9575 14.2628 -43.1346 14.2628 6.91969 13.6246 -43.1346 13.6246 -4.69588 GPRESSAVG: 30000 -14.6423 14.4042 -44.6037 14.6389 7.24616 14.4425 -43.2204 14.3248 -4.41512 TIMING: 30000 CPU: 288.001, 0.00950921/step Wall: 288.001, 0.00950921/step, 0.184901 hours remaining, 3762.667969 MB of memory 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 1949.5157 10469.2656 6987.8752 94.7932 -81231.4058 524.8494 0.0000 0.0000 24282.2951 -36922.8116 308.5826 -61205.1066 -36724.5898 309.8512 -314.4859 -271.6362 350401.5087 -3.9112 -3.9371 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 -218.593 -139.892 -208.954 -139.892 366.663 -124.812 -208.954 -124.812 89.0583 GPRESSURE: 30500 -145.078 -170.592 -224.333 -232.596 321.919 -96.7825 -229.019 -178.74 62.9075 PRESSAVG: 30500 29.7987 20.8105 37.351 20.8105 36.6589 2.83711 37.351 2.83711 5.12283 GPRESSAVG: 30500 30.0915 21.5002 36.2888 19.6873 35.7727 2.55636 38.7087 1.01069 4.64313 TIMING: 30500 CPU: 293.039, 0.0100762/step Wall: 293.039, 0.0100762/step, 0.194526 hours remaining, 3768.667969 MB of memory in use. ENERGY: 30500 1893.4222 10447.6214 6925.6886 94.9732 -81107.3977 457.4511 0.0000 0.0000 24398.3090 -36889.9321 310.0569 -61288.2411 -36706.4593 310.3078 79.0428 79.9159 349312.7039 23.8601 23.5024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 294.946 LDB: ============== END OF LOAD BALANCING =============== 294.947 LDB: =============== DONE WITH MIGRATION ================ 294.948 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 295.327 LDB: Largest compute 1994 load 0.056924 is 17.0% of average load 0.334074 LDB: Average compute 0.011365 is 3.4% of average load 0.334074 LDB: TIME 295.33 LOAD: AVG 0.334074 MAX 0.36901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3768.67 MB LDB: TIME 295.332 LOAD: AVG 0.334074 MAX 0.36901 PROXIES: TOTAL 1140 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3768.67 MB LDB: TIME 295.336 LOAD: AVG 0.334074 MAX 0.352389 PROXIES: TOTAL 1139 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3768.67 MB LDB: ============== END OF LOAD BALANCING =============== 295.339 LDB: =============== DONE WITH MIGRATION ================ 295.342 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 -69.1464 -173.751 -94.6886 -173.751 -81.7829 -75.2252 -94.6886 -75.2252 329.464 GPRESSURE: 31000 -2.44091 -50.5533 185.035 -270.439 -0.860758 -170.219 -30.8997 -119.717 310.86 PRESSAVG: 31000 -15.9548 -16.3903 21.1851 -16.3903 -9.92551 -39.5656 21.1851 -39.5656 -6.04255 GPRESSAVG: 31000 -16.1586 -16.3607 21.9331 -12.7377 -10.6374 -41.3074 20.8585 -40.4443 -6.39557 TIMING: 31000 CPU: 297.808, 0.00953753/step Wall: 297.808, 0.00953753/step, 0.182803 hours remaining, 3768.667969 MB of memory in use. ENERGY: 31000 1856.8666 10451.8614 6936.3403 98.3758 -81180.9556 459.2106 0.0000 0.0000 24535.0679 -36843.2329 311.7948 -61378.3008 -36610.3886 310.8646 59.5117 102.5193 349778.2452 -10.6410 -11.0639 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 -3.07452 153.896 -13.8527 153.896 209.522 140.566 -13.8527 140.566 288.113 GPRESSURE: 31500 91.0157 24.0051 46.107 116.052 165.666 166.24 -263.19 -20.718 331.919 PRESSAVG: 31500 128.54 33.991 -5.41771 33.991 135.95 -1.60799 -5.41771 -1.60799 4.34915 GPRESSAVG: 31500 127.425 35.0228 -4.52219 34.8314 135.624 -2.35425 -5.56222 1.2515 5.38761 TIMING: 31500 CPU: 302.678, 0.00974076/step Wall: 302.678, 0.00974076/step, 0.185345 hours remaining, 3768.667969 MB of memory in use. ENERGY: 31500 1900.9213 10461.5964 6931.0059 96.1124 -81568.6516 738.2759 0.0000 0.0000 24489.4102 -36951.3295 311.2146 -61440.7396 -36769.0295 311.5527 164.8535 196.2001 349086.0173 89.6129 89.4790 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 REASSIGNING VELOCITIES AT STEP 32000 TO 310 KELVIN. PRESSURE: 32000 -252.13 -107.186 -221.351 -107.186 425.002 -169.251 -221.351 -169.251 240.789 GPRESSURE: 32000 -340.161 -50.0022 -272.316 -145.527 424.172 -98.8791 -312.339 -194.534 301.681 PRESSAVG: 32000 24.8592 -3.71527 23.7082 -3.71527 48.1727 -22.817 23.7082 -22.817 -5.94024 GPRESSAVG: 32000 24.0423 -5.77621 25.578 -4.38751 47.0609 -22.0321 24.4276 -23.573 -5.71115 TIMING: 32000 CPU: 307.453, 0.00954923/step Wall: 307.453, 0.00954923/step, 0.180374 hours remaining, 3768.667969 MB of memory in use. ENERGY: 32000 1910.9545 10458.6243 6973.4286 93.3638 -81319.8430 563.6982 0.0000 0.0000 24474.5386 -36845.2350 311.0256 -61319.7736 -36721.6344 311.7802 137.8869 128.5639 349238.2306 22.3639 21.7974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 310.309 LDB: ============== END OF LOAD BALANCING =============== 310.309 LDB: =============== DONE WITH MIGRATION ================ 310.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 310.696 LDB: Largest compute 1994 load 0.059698 is 17.9% of average load 0.332598 LDB: Average compute 0.011336 is 3.4% of average load 0.332598 LDB: TIME 310.699 LOAD: AVG 0.332598 MAX 0.368574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3768.67 MB LDB: TIME 310.702 LOAD: AVG 0.332598 MAX 0.368574 PROXIES: TOTAL 1139 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3768.67 MB LDB: TIME 310.706 LOAD: AVG 0.332598 MAX 0.350846 PROXIES: TOTAL 1135 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3768.67 MB LDB: ============== END OF LOAD BALANCING =============== 310.708 LDB: =============== DONE WITH MIGRATION ================ 310.711 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 434.49 -24.501 49.0925 -24.501 -70.0715 -11.0658 49.0925 -11.0658 167.615 GPRESSURE: 32500 489.729 33.7154 12.4597 -105.83 78.1721 -87.3728 191.335 -40.6863 16.1459 PRESSAVG: 32500 39.0118 -18.0425 30.5049 -18.0425 46.0745 -30.6102 30.5049 -30.6102 11.8064 GPRESSAVG: 32500 39.3608 -19.4953 30.4929 -17.8883 46.3208 -30.8356 29.9 -29.6274 11.2775 TIMING: 32500 CPU: 312.191, 0.00947663/step Wall: 312.191, 0.00947663/step, 0.177687 hours remaining, 3768.667969 MB of memory in use. ENERGY: 32500 1918.2332 10378.9191 6920.0212 86.7692 -81133.6862 472.3929 0.0000 0.0000 24502.4926 -36854.8580 311.3809 -61357.3506 -36647.4022 311.3051 177.3443 194.6824 350295.8314 32.2975 32.3197 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 -246.075 -173.71 181.154 -173.71 -29.3059 58.2212 181.154 58.2212 415.316 GPRESSURE: 33000 -91.2259 -68.7714 289.986 -188.962 9.49614 221.062 2.26429 156.787 335.865 PRESSAVG: 33000 19.448 -27.8083 19.0996 -27.8083 17.4449 11.9304 19.0996 11.9304 -13.5244 GPRESSAVG: 33000 19.0157 -29.7575 19.1012 -27.481 17.7296 11.418 18.185 12.0722 -13.1549 TIMING: 33000 CPU: 316.889, 0.00939557/step Wall: 316.889, 0.00939557/step, 0.174862 hours remaining, 3768.667969 MB of memory in use. ENERGY: 33000 1865.3162 10419.7560 6937.1734 78.3590 -81741.7864 927.4395 0.0000 0.0000 24366.8611 -37146.8811 309.6572 -61513.7422 -37010.7053 311.2936 46.6450 84.7119 351256.6224 7.7895 7.8635 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 147.883 -195.05 130.188 -195.05 -516.578 -335.328 130.188 -335.328 482.176 GPRESSURE: 33500 105.367 -119.034 213.797 -143.339 -555.4 -274.555 202.708 -53.0317 603.97 PRESSAVG: 33500 -26.3184 -18.6548 44.2004 -18.6548 -39.2396 -0.541331 44.2004 -0.541331 1.63006 GPRESSAVG: 33500 -28.276 -17.8907 43.6296 -17.3452 -39.575 -0.502212 45.9194 -1.61054 1.67674 TIMING: 33500 CPU: 321.575, 0.00937162/step Wall: 321.575, 0.00937162/step, 0.173115 hours remaining, 3768.667969 MB of memory in use. ENERGY: 33500 1882.7408 10403.3690 6891.9054 101.1464 -81479.9391 558.4296 0.0000 0.0000 24491.4009 -37150.9470 311.2399 -61642.3479 -36871.5257 309.6725 37.8270 51.3124 350816.3535 -21.3093 -22.0581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 325.348 LDB: ============== END OF LOAD BALANCING =============== 325.348 LDB: =============== DONE WITH MIGRATION ================ 325.349 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 325.726 LDB: Largest compute 3338 load 0.057519 is 17.4% of average load 0.331046 LDB: Average compute 0.011289 is 3.4% of average load 0.331046 LDB: TIME 325.73 LOAD: AVG 0.331046 MAX 0.359519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3768.67 MB LDB: TIME 325.731 LOAD: AVG 0.331046 MAX 0.359519 PROXIES: TOTAL 1135 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3768.67 MB LDB: TIME 325.736 LOAD: AVG 0.331046 MAX 0.34863 PROXIES: TOTAL 1135 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3768.67 MB LDB: ============== END OF LOAD BALANCING =============== 325.739 LDB: =============== DONE WITH MIGRATION ================ 325.741 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 -51.3705 -142.702 133.457 -142.702 219.483 51.4878 133.457 51.4878 345.368 GPRESSURE: 34000 -54.4884 -127.103 142.472 -47.58 234.389 20.8659 253.467 145.62 351.092 PRESSAVG: 34000 -46.9288 11.8152 67.3127 11.8152 48.0932 -67.0283 67.3127 -67.0283 11.8198 GPRESSAVG: 34000 -47.2535 13.105 67.7699 11.5875 46.2039 -66.6422 68.1077 -67.4516 12.7316 TIMING: 34000 CPU: 326.366, 0.00958283/step Wall: 326.366, 0.00958283/step, 0.175685 hours remaining, 3768.667969 MB of memory in use. ENERGY: 34000 1970.5799 10475.4670 6901.4573 85.0004 -81436.5189 677.7173 0.0000 0.0000 24450.8348 -36875.4621 310.7244 -61326.2970 -36815.7747 311.0270 171.1599 176.9976 351138.3630 4.3281 3.8940 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 120.513 -205.426 -26.8119 -205.426 93.1075 -26.3363 -26.8119 -26.3363 106.846 GPRESSURE: 34500 144.081 -156.442 -62.5732 -78.4182 178.948 -140.906 -193.457 241.11 76.0428 PRESSAVG: 34500 -41.4758 12.7848 93.7272 12.7848 45.5683 -41.2847 93.7272 -41.2847 -6.52422 GPRESSAVG: 34500 -42.9029 12.8206 95.9676 13.4056 44.7757 -42.2886 91.3968 -40.6878 -4.18406 TIMING: 34500 CPU: 331.044, 0.00935476/step Wall: 331.044, 0.00935477/step, 0.170205 hours remaining, 3768.667969 MB of memory in use. ENERGY: 34500 1883.6246 10489.7671 6956.8122 87.5014 -81567.4930 781.2902 0.0000 0.0000 24405.4853 -36963.0123 310.1481 -61368.4976 -36874.9739 311.3096 106.8224 133.0239 349783.7647 -0.8106 -0.7704 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 602.123 -102.627 -170.814 -102.627 541.014 -532.005 -170.814 -532.005 155.376 GPRESSURE: 35000 510.667 53.2147 -231.503 -110.365 534.187 -386.751 -205.957 -354.405 259.675 PRESSAVG: 35000 61.5065 15.2325 -24.831 15.2325 96.6642 -65.8539 -24.831 -65.8539 13.2872 GPRESSAVG: 35000 61.7934 15.9732 -24.4552 15.0955 96.1307 -65.2215 -24.6692 -67.6864 13.1043 TIMING: 35000 CPU: 335.723, 0.00935775/step Wall: 335.723, 0.00935774/step, 0.168959 hours remaining, 3768.667969 MB of memory 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 1838.0200 10340.2320 7006.9363 86.1594 -81546.0816 746.4312 0.0000 0.0000 24207.9237 -37320.3790 307.6374 -61528.3027 -37261.8684 310.3765 432.8376 434.8433 349844.0279 57.1526 57.0095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 340.415 LDB: ============== END OF LOAD BALANCING =============== 340.415 LDB: =============== DONE WITH MIGRATION ================ 340.416 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 340.79 LDB: Largest compute 1994 load 0.056809 is 17.1% of average load 0.331249 LDB: Average compute 0.011311 is 3.4% of average load 0.331249 LDB: TIME 340.792 LOAD: AVG 0.331249 MAX 0.359329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3768.67 MB LDB: TIME 340.795 LOAD: AVG 0.331249 MAX 0.359329 PROXIES: TOTAL 1135 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3768.67 MB LDB: TIME 340.798 LOAD: AVG 0.331249 MAX 0.349372 PROXIES: TOTAL 1134 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3768.67 MB LDB: ============== END OF LOAD BALANCING =============== 340.8 LDB: =============== DONE WITH MIGRATION ================ 340.802 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 476.186 -133.635 111.623 -133.635 81.425 -178.667 111.623 -178.667 242.675 GPRESSURE: 35500 277.766 -244.826 23.7385 -297.492 281.385 -138.315 156.386 -124.246 239.836 PRESSAVG: 35500 104.419 42.8846 1.40501 42.8846 24.4081 -94.6779 1.40501 -94.6779 10.3338 GPRESSAVG: 35500 104.881 41.6884 1.0649 41.7682 25.2946 -95.5759 2.79075 -95.7927 9.70122 TIMING: 35500 CPU: 340.414, 0.00938353/step Wall: 340.414, 0.00938353/step, 0.168122 hours remaining, 3768.667969 MB of memory in use. ENERGY: 35500 1906.0024 10399.2970 6945.8101 89.4207 -81427.5485 774.7929 0.0000 0.0000 24431.4912 -36880.7343 310.4786 -61312.2254 -36671.9528 309.5698 266.7621 266.3292 349897.3066 46.3870 46.6254 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 -237.902 240.585 91.5393 240.585 145.342 -31.837 91.5393 -31.837 -177.884 GPRESSURE: 36000 -83.6218 152.195 25.3526 120.404 46.8825 28.9834 -28.0172 -188.727 -51.2518 PRESSAVG: 36000 96.1212 0.0168599 -0.638576 0.0168599 151.759 -48.3763 -0.638576 -48.3763 -6.6975 GPRESSAVG: 36000 97.8562 1.18342 -0.96603 0.734073 150.153 -47.6598 -0.740988 -50.036 -5.37393 TIMING: 36000 CPU: 345.112, 0.00939507/step Wall: 345.112, 0.00939507/step, 0.167024 hours remaining, 3768.667969 MB of memory in use. ENERGY: 36000 1961.5915 10402.4740 6960.1256 92.4741 -81605.8791 734.8577 0.0000 0.0000 24618.0071 -36836.3491 312.8488 -61454.3562 -36576.8653 310.6620 -90.1478 -29.3304 350799.1051 80.3941 80.8783 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 -252.54 220.233 -74.5408 220.233 30.6326 490.555 -74.5408 490.555 494.587 GPRESSURE: 36500 -391.147 233.908 -188.171 223.786 262.365 403.086 -67.2603 314.228 441.672 PRESSAVG: 36500 120.059 59.4839 -64.7273 59.4839 -27.3205 -81.5436 -64.7273 -81.5436 -4.56581 GPRESSAVG: 36500 119.037 59.8183 -64.4363 62.5172 -26.7545 -80.5384 -63.811 -82.6742 -3.73796 TIMING: 36500 CPU: 349.851, 0.00947793/step Wall: 349.851, 0.00947793/step, 0.16718 hours remaining, 3768.667969 MB of memory in use. ENERGY: 36500 1912.3309 10403.0914 6988.0133 93.9277 -81719.0985 807.8244 0.0000 0.0000 24261.4527 -37252.4581 308.3177 -61513.9108 -37216.3068 311.1321 90.8933 104.2967 350600.4702 29.3907 29.5150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 355.51 LDB: ============== END OF LOAD BALANCING =============== 355.51 LDB: =============== DONE WITH MIGRATION ================ 355.511 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 355.888 LDB: Largest compute 3353 load 0.053873 is 16.2% of average load 0.331696 LDB: Average compute 0.011334 is 3.4% of average load 0.331696 LDB: TIME 355.891 LOAD: AVG 0.331696 MAX 0.365428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3768.67 MB LDB: TIME 355.893 LOAD: AVG 0.331696 MAX 0.365428 PROXIES: TOTAL 1134 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3768.67 MB LDB: TIME 355.896 LOAD: AVG 0.331696 MAX 0.349792 PROXIES: TOTAL 1134 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3768.67 MB LDB: ============== END OF LOAD BALANCING =============== 355.899 LDB: =============== DONE WITH MIGRATION ================ 355.901 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 37000 TO 310 KELVIN. PRESSURE: 37000 38.691 137.649 -12.9207 137.649 -311.112 20.1026 -12.9207 20.1026 -527.855 GPRESSURE: 37000 5.40697 274.556 -120.023 182.842 -195.115 11.5825 12.6176 -185.193 -507.251 PRESSAVG: 37000 88.5145 71.6984 -11.4518 71.6984 -34.0368 -49.7944 -11.4518 -49.7944 0.0430399 GPRESSAVG: 37000 87.8674 72.8701 -12.6707 73.8459 -36.9149 -49.4104 -10.9532 -48.2206 -0.307495 TIMING: 37000 CPU: 354.681, 0.00965989/step Wall: 354.681, 0.00965989/step, 0.169048 hours remaining, 3768.667969 MB of memory in use. ENERGY: 37000 1877.7045 10472.0086 6931.0110 89.4295 -81699.6085 726.0356 0.0000 0.0000 24405.6411 -37197.7782 310.1501 -61603.4193 -37033.1073 309.7034 -266.7588 -232.3196 350750.9850 18.1736 16.8817 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 -614.076 -11.0365 -382.098 -11.0365 -286.621 -143.544 -382.098 -143.544 -737.284 GPRESSURE: 37500 -453.316 21.5713 -315.856 39.6627 -369.348 -228.94 -237.957 -209.331 -760.021 PRESSAVG: 37500 77.9867 57.6387 3.0117 57.6387 -40.7664 -11.1834 3.0117 -11.1834 -2.34725 GPRESSAVG: 37500 76.2591 57.684 0.808506 57.7221 -40.4591 -10.2072 0.611025 -9.6885 -1.97388 TIMING: 37500 CPU: 359.517, 0.00967284/step Wall: 359.517, 0.00967284/step, 0.167931 hours remaining, 3768.667969 MB of memory in use. ENERGY: 37500 1937.5545 10335.9325 6981.1207 83.7162 -81727.4035 757.6668 0.0000 0.0000 24232.9370 -37398.4758 307.9553 -61631.4128 -37331.9440 309.3801 -545.9938 -527.5615 350735.2293 11.6243 11.2754 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 493.509 -118.225 -55.8394 -118.225 -253.18 -429.841 -55.8394 -429.841 -120.615 GPRESSURE: 38000 409.137 -45.0271 -41.3633 -40.7398 -221.844 -481.783 -72.634 -327.35 -78.7874 PRESSAVG: 38000 75.4742 49.7783 -32.0701 49.7783 -61.4607 -24.3148 -32.0701 -24.3148 14.0573 GPRESSAVG: 38000 73.776 51.8527 -32.1044 47.0983 -59.7041 -25.1799 -30.6097 -24.6659 14.0836 TIMING: 38000 CPU: 364.207, 0.00938009/step Wall: 364.207, 0.00938009/step, 0.161546 hours remaining, 3768.667969 MB of memory in use. ENERGY: 38000 1855.3484 10354.0195 7009.5382 100.8027 -81734.0692 775.5437 0.0000 0.0000 24451.9194 -37186.8974 310.7382 -61638.8168 -37051.9588 309.0984 39.9044 36.1684 351244.5654 9.3569 9.3852 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 -242.981 21.3081 69.8482 21.3081 397.013 -319.625 69.8482 -319.625 106.327 GPRESSURE: 38500 -231.816 146.184 92.8729 180.104 482.475 -453.262 83.0586 -299.957 140.53 PRESSAVG: 38500 -78.0477 20.0593 21.0019 20.0593 -81.1831 -21.2225 21.0019 -21.2225 -3.68721 GPRESSAVG: 38500 -79.7014 21.9431 22.7045 18.8515 -81.7132 -22.7789 20.8859 -25.2785 -3.8363 TIMING: 38500 CPU: 368.926, 0.00943685/step Wall: 368.926, 0.00943685/step, 0.161213 hours remaining, 3768.667969 MB of memory in use. ENERGY: 38500 1941.9277 10447.1579 6979.8275 109.2345 -81345.4286 640.0821 0.0000 0.0000 24489.5212 -36737.6777 311.2160 -61227.1989 -36483.8400 310.2129 86.7862 130.3960 351080.9107 -54.3060 -55.0836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 370.833 LDB: ============== END OF LOAD BALANCING =============== 370.833 LDB: =============== DONE WITH MIGRATION ================ 370.834 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 371.21 LDB: Largest compute 1840 load 0.051572 is 15.6% of average load 0.330920 LDB: Average compute 0.011323 is 3.4% of average load 0.330920 LDB: TIME 371.213 LOAD: AVG 0.33092 MAX 0.361689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3768.67 MB LDB: TIME 371.215 LOAD: AVG 0.33092 MAX 0.361689 PROXIES: TOTAL 1134 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3768.67 MB LDB: TIME 371.218 LOAD: AVG 0.33092 MAX 0.349078 PROXIES: TOTAL 1134 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3768.67 MB LDB: ============== END OF LOAD BALANCING =============== 371.221 LDB: =============== DONE WITH MIGRATION ================ 371.223 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 -291.317 -258.083 123.015 -258.083 170.908 -223.705 123.015 -223.705 68.208 GPRESSURE: 39000 -317.132 -270.23 -8.36278 -150.711 148.735 -205.339 103.297 -275.914 143.364 PRESSAVG: 39000 17.9611 -21.1659 15.2898 -21.1659 -88.6478 -8.83257 15.2898 -8.83257 3.16608 GPRESSAVG: 39000 18.0056 -20.4372 16.2247 -19.8881 -90.356 -7.50248 14.3103 -7.82564 3.62579 TIMING: 39000 CPU: 373.658, 0.00946515/step Wall: 373.658, 0.00946515/step, 0.160382 hours remaining, 3768.667969 MB of memory in use. ENERGY: 39000 1923.3807 10304.0366 6935.7424 92.5478 -81376.1199 653.2615 0.0000 0.0000 24383.6419 -37083.5090 309.8705 -61467.1509 -36980.0915 310.7435 -17.4003 -8.3444 350404.8860 -22.5069 -22.9082 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 404.87 39.489 -72.0963 39.489 -33.0874 -137.286 -72.0963 -137.286 253.133 GPRESSURE: 39500 316.197 59.1319 -133.55 -76.3315 6.26348 -239.596 12.8451 52.3716 324.695 PRESSAVG: 39500 -52.0594 -15.5579 -3.93142 -15.5579 -38.9104 -46.0857 -3.93142 -46.0857 -10.2297 GPRESSAVG: 39500 -50.714 -16.2911 -4.55917 -18.1281 -39.8633 -46.9539 -3.10086 -46.8954 -9.4998 TIMING: 39500 CPU: 378.378, 0.00943858/step Wall: 378.378, 0.00943858/step, 0.158621 hours remaining, 3768.667969 MB of memory in use. ENERGY: 39500 1869.0382 10381.7461 6953.7788 90.8045 -81474.8595 764.4229 0.0000 0.0000 24311.4525 -37103.6165 308.9531 -61415.0691 -36982.0175 309.4236 208.3051 215.7186 350696.3337 -33.7332 -33.3590 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 -82.0181 -142.108 283.163 -142.108 74.2251 127.333 283.163 127.333 -708.292 GPRESSURE: 40000 69.8019 -123.465 59.1908 122.355 -36.1092 48.8894 301.223 135.359 -644.105 PRESSAVG: 40000 43.0507 -0.136058 4.45045 -0.136058 -23.4395 -20.0535 4.45045 -20.0535 19.4308 GPRESSAVG: 40000 41.9319 -0.140805 6.10133 -0.789517 -23.2901 -20.1514 4.08295 -20.634 18.5813 TIMING: 40000 CPU: 383.07, 0.00938458/step Wall: 383.07, 0.00938458/step, 0.15641 hours remaining, 3768.667969 MB of memory 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 1928.2889 10369.1119 6943.3286 82.6221 -81446.5909 731.5233 0.0000 0.0000 24509.9016 -36881.8143 311.4750 -61391.7159 -36614.1470 309.6495 -238.6950 -203.4709 351441.4431 13.0140 12.4077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 385.902 LDB: ============== END OF LOAD BALANCING =============== 385.902 LDB: =============== DONE WITH MIGRATION ================ 385.903 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 386.277 LDB: Largest compute 1994 load 0.058127 is 17.5% of average load 0.331851 LDB: Average compute 0.011313 is 3.4% of average load 0.331851 LDB: TIME 386.28 LOAD: AVG 0.331851 MAX 0.361855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3768.67 MB LDB: TIME 386.282 LOAD: AVG 0.331851 MAX 0.361855 PROXIES: TOTAL 1134 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3768.67 MB LDB: TIME 386.286 LOAD: AVG 0.331851 MAX 0.350059 PROXIES: TOTAL 1135 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3768.67 MB LDB: ============== END OF LOAD BALANCING =============== 386.288 LDB: =============== DONE WITH MIGRATION ================ 386.29 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 242.558 -9.53847 109.808 -9.53847 -65.8812 99.5494 109.808 99.5494 1425.15 GPRESSURE: 40500 89.2917 -51.0806 65.8951 196.012 86.9928 -8.16815 -7.36014 110.579 1424.71 PRESSAVG: 40500 -12.2067 36.9872 -17.7421 36.9872 57.9189 23.7611 -17.7421 23.7611 16.4254 GPRESSAVG: 40500 -12.6609 37.1507 -15.2772 38.6459 56.564 23.6447 -19.3804 24.3839 16.0028 TIMING: 40500 CPU: 387.739, 0.00933828/step Wall: 387.739, 0.00933828/step, 0.154341 hours remaining, 3768.667969 MB of memory in use. ENERGY: 40500 1900.8210 10515.3985 6896.6324 99.0880 -81415.6808 741.4477 0.0000 0.0000 24397.7337 -36864.5596 310.0496 -61262.2932 -36720.0059 311.3697 533.9426 533.6641 350717.3059 20.7125 19.9686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 REASSIGNING VELOCITIES AT STEP 41000 TO 310 KELVIN. PRESSURE: 41000 60.4237 -173.487 -313.545 -173.487 115.059 -329.914 -313.545 -329.914 -60.536 GPRESSURE: 41000 -5.6177 -172.802 -273.022 -161.606 245.543 -305.848 -282.866 -140.438 -128.855 PRESSAVG: 41000 -115.73 27.9306 -58.0895 27.9306 -17.8244 -14.5551 -58.0895 -14.5551 -11.4975 GPRESSAVG: 41000 -115.714 26.93 -57.5097 28.2418 -17.4719 -13.7266 -59.253 -14.0006 -11.683 TIMING: 41000 CPU: 392.395, 0.00931268/step Wall: 392.395, 0.00931268/step, 0.152625 hours remaining, 3768.667969 MB of memory in use. ENERGY: 41000 1895.6736 10559.3714 6944.6438 95.6641 -81454.5919 714.0382 0.0000 0.0000 24394.1983 -36851.0025 310.0046 -61245.2008 -36744.2482 310.6023 38.3157 37.0236 350827.1016 -48.3506 -48.2895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 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 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 199.472 124.477 70.3132 124.477 62.5556 4.64619 70.3132 4.64619 525.677 GPRESSURE: 41500 174.622 96.3577 -132.7 168.982 245.158 95.2736 -128.576 62.0092 472.054 PRESSAVG: 41500 41.5388 56.8713 -45.5472 56.8713 11.5044 11.8555 -45.5472 11.8555 6.68826 GPRESSAVG: 41500 39.8828 57.0116 -46.0132 58.9173 10.7332 13.2318 -45.9578 9.36783 4.33518 TIMING: 41500 CPU: 397.239, 0.00968815/step Wall: 397.239, 0.00968815/step, 0.157432 hours remaining, 3768.667969 MB of memory in use. ENERGY: 41500 1873.0597 10445.5971 6968.3724 98.5345 -81344.5855 607.9802 0.0000 0.0000 24503.1463 -36847.8952 311.3892 -61351.0416 -36616.1568 309.5274 262.5680 297.2779 351135.4891 19.9105 18.3171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 401.029 LDB: ============== END OF LOAD BALANCING =============== 401.029 LDB: =============== DONE WITH MIGRATION ================ 401.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 401.404 LDB: Largest compute 3353 load 0.053850 is 16.3% of average load 0.331247 LDB: Average compute 0.011314 is 3.4% of average load 0.331247 LDB: TIME 401.407 LOAD: AVG 0.331247 MAX 0.355301 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3768.67 MB LDB: TIME 401.41 LOAD: AVG 0.331247 MAX 0.355301 PROXIES: TOTAL 1135 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3768.67 MB LDB: TIME 401.411 LOAD: AVG 0.331247 MAX 0.349406 PROXIES: TOTAL 1134 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3768.67 MB LDB: ============== END OF LOAD BALANCING =============== 401.414 LDB: =============== DONE WITH MIGRATION ================ 401.416 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42000 WRITING COORDINATES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 42000 TO 310 KELVIN. PRESSURE: 42000 -4.5838 225.887 -52.6266 225.887 -64.2647 -10.4396 -52.6266 -10.4396 863.699 GPRESSURE: 42000 76.6531 98.1838 -132.238 54.3031 -74.0347 91.7637 52.9374 183.163 834.514 PRESSAVG: 42000 -38.6669 28.3283 -82.4503 28.3283 42.6737 -22.1174 -82.4503 -22.1174 8.25588 GPRESSAVG: 42000 -37.9931 27.3654 -83.9909 26.7558 42.9447 -20.4928 -81.9434 -21.6063 9.91386 TIMING: 42000 CPU: 401.96, 0.00944214/step Wall: 401.96, 0.00944214/step, 0.152123 hours remaining, 3774.667969 MB of memory in use. ENERGY: 42000 1922.2171 10290.8332 6960.0569 93.7512 -81448.5416 632.6316 0.0000 0.0000 24476.0931 -37072.9585 311.0454 -61549.0516 -36852.4533 311.1629 264.9502 279.0441 349871.9524 4.0876 4.9552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE AT STEP 42500 WRITING COORDINATES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 42500 TO 310 KELVIN. PRESSURE: 42500 -536.462 15.8184 -212.688 15.8184 -75.9629 263.762 -212.688 263.762 40.2885 GPRESSURE: 42500 -541.546 14.0555 -150.987 198.155 -6.5453 147.86 -320.355 142.341 121.958 PRESSAVG: 42500 -161.144 64.5203 0.612605 64.5203 20.3661 -24.669 0.612605 -24.669 8.57472 GPRESSAVG: 42500 -160.72 65.8777 -0.24482 66.2698 22.0022 -22.7473 2.06784 -27.8017 7.79792 TIMING: 42500 CPU: 406.773, 0.00962526/step Wall: 406.773, 0.00962526/step, 0.153737 hours remaining, 3774.667969 MB of memory in use. ENERGY: 42500 1896.4144 10320.7404 6902.0750 97.4895 -81744.3110 862.5372 0.0000 0.0000 24631.5802 -37033.4743 313.0213 -61665.0545 -36691.3008 308.8052 -190.7121 -142.0444 351463.9894 -44.0677 -43.6399 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 204.669 163.41 -214.464 163.41 446.13 43.4353 -214.464 43.4353 -131.499 GPRESSURE: 43000 238.978 45.9963 -177.926 12.9389 408.077 13.5433 -288.093 -13.2222 -71.2217 PRESSAVG: 43000 -109.881 3.97033 -38.4938 3.97033 -156.145 3.63975 -38.4938 3.63975 0.777828 GPRESSAVG: 43000 -111.428 5.71943 -39.2543 2.66943 -154.583 3.04793 -38.8581 0.771088 0.949243 TIMING: 43000 CPU: 411.457, 0.00936859/step Wall: 411.457, 0.00936859/step, 0.148336 hours remaining, 3774.667969 MB of memory in use. ENERGY: 43000 1940.2253 10352.7133 6943.5856 97.8949 -81631.3435 778.5992 0.0000 0.0000 24249.3084 -37269.0168 308.1634 -61518.3252 -37143.7322 310.2928 173.1000 191.9445 350448.8910 -88.4161 -88.3537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 416.17 LDB: ============== END OF LOAD BALANCING =============== 416.17 LDB: =============== DONE WITH MIGRATION ================ 416.171 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 416.548 LDB: Largest compute 3338 load 0.054756 is 16.5% of average load 0.331753 LDB: Average compute 0.011315 is 3.4% of average load 0.331753 LDB: TIME 416.551 LOAD: AVG 0.331753 MAX 0.36907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3774.67 MB LDB: TIME 416.553 LOAD: AVG 0.331753 MAX 0.36907 PROXIES: TOTAL 1134 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3774.67 MB LDB: TIME 416.555 LOAD: AVG 0.331753 MAX 0.349908 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3774.67 MB LDB: ============== END OF LOAD BALANCING =============== 416.558 LDB: =============== DONE WITH MIGRATION ================ 416.561 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 -217.018 150.356 -214.153 150.356 515.061 -216.978 -214.153 -216.978 -22.4466 GPRESSURE: 43500 -69.3227 140.34 -300.337 19.4854 402.527 -130.613 -11.9154 -187.023 37.4282 PRESSAVG: 43500 -85.2148 10.8706 -4.8122 10.8706 -112.156 12.0385 -4.8122 12.0385 -4.85348 GPRESSAVG: 43500 -84.6727 12.0857 -4.16318 9.54862 -112.349 10.6738 -4.40904 13.5076 -6.64388 TIMING: 43500 CPU: 416.164, 0.00941261/step Wall: 416.164, 0.00941261/step, 0.147726 hours remaining, 3774.667969 MB of memory in use. ENERGY: 43500 1898.5581 10345.6494 6983.1467 87.8055 -81813.5208 864.7264 0.0000 0.0000 24300.9325 -37332.7021 308.8194 -61633.6346 -37152.2268 308.8844 91.8655 123.5440 351393.5949 -67.4079 -67.8885 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 -17.9688 -303.418 300.771 -303.418 -273.993 145.446 300.771 145.446 -389.962 GPRESSURE: 44000 112.552 -220.491 349.235 -386.8 -267.554 94.7933 14.8324 98.5622 -516.465 PRESSAVG: 44000 -142.961 -4.5429 -0.623781 -4.5429 -146.644 -66.2322 -0.623781 -66.2322 12.4429 GPRESSAVG: 44000 -143.654 -5.30935 0.0479092 -4.70723 -147.015 -65.9277 -0.378207 -64.7347 11.9018 TIMING: 44000 CPU: 420.967, 0.00960748/step Wall: 420.967, 0.00960748/step, 0.14945 hours remaining, 3774.667969 MB of memory in use. ENERGY: 44000 1959.8121 10437.2849 6938.3876 79.7902 -81479.1768 674.0847 0.0000 0.0000 24275.1121 -37114.7052 308.4913 -61389.8173 -37004.8552 309.0611 -227.3079 -223.8223 352525.7252 -92.3876 -92.9224 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 -328.573 296.783 -141.135 296.783 -70.1802 -116.052 -141.135 -116.052 -55.4142 GPRESSURE: 44500 -215.981 318.59 -73.8677 305.384 15.3967 -101.769 25.9331 -121.489 -197.824 PRESSAVG: 44500 -13.1996 1.61238 -38.81 1.61238 -86.0572 -51.6771 -38.81 -51.6771 13.7431 GPRESSAVG: 44500 -12.3326 1.86741 -38.9289 1.94007 -86.3444 -51.1468 -37.7092 -51.978 14.6296 TIMING: 44500 CPU: 425.648, 0.00936096/step Wall: 425.648, 0.00936096/step, 0.144315 hours remaining, 3774.667969 MB of memory in use. ENERGY: 44500 1890.6510 10421.5522 6930.8454 90.0419 -81331.8074 575.1679 0.0000 0.0000 24231.1308 -37192.4183 307.9324 -61423.5491 -37111.7551 309.7341 -151.3891 -132.8028 350785.4619 -28.5046 -28.0158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 431.289 LDB: ============== END OF LOAD BALANCING =============== 431.289 LDB: =============== DONE WITH MIGRATION ================ 431.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 431.667 LDB: Largest compute 1994 load 0.053286 is 16.0% of average load 0.332836 LDB: Average compute 0.011354 is 3.4% of average load 0.332836 LDB: TIME 431.671 LOAD: AVG 0.332836 MAX 0.358779 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3774.67 MB LDB: TIME 431.673 LOAD: AVG 0.332836 MAX 0.358779 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3774.67 MB LDB: TIME 431.675 LOAD: AVG 0.332836 MAX 0.351095 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3774.67 MB LDB: ============== END OF LOAD BALANCING =============== 431.678 LDB: =============== DONE WITH MIGRATION ================ 431.68 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 41.8987 261.147 314.04 261.147 457.779 -92.1735 314.04 -92.1735 51.0313 GPRESSURE: 45000 109.541 297.085 262.032 240.748 483.432 19.221 234.053 23.4443 1.40904 PRESSAVG: 45000 -77.3778 30.0675 26.3162 30.0675 -57.7422 16.6194 26.3162 16.6194 -17.7984 GPRESSAVG: 45000 -78.3476 33.0167 25.7767 27.9216 -58.0832 14.9944 25.3151 14.728 -18.3936 TIMING: 45000 CPU: 430.447, 0.00959786/step Wall: 430.447, 0.00959786/step, 0.146634 hours remaining, 3774.667969 MB of memory 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 1919.0955 10612.1071 6885.2754 90.4037 -81450.5636 662.1392 0.0000 0.0000 24201.5739 -37079.9688 307.5568 -61281.5428 -36956.6291 309.8291 183.5695 198.1272 349489.2392 -50.9728 -51.6081 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 -26.2737 -326.888 218.92 -326.888 13.645 -285.023 218.92 -285.023 122.946 GPRESSURE: 45500 144.736 -236.372 285.657 -466.497 -12.4669 -357.815 12.45 -164.976 53.1158 PRESSAVG: 45500 -33.6543 -33.741 2.5689 -33.741 -84.3177 -3.97084 2.5689 -3.97084 -8.16731 GPRESSAVG: 45500 -34.726 -34.3135 1.98712 -32.6049 -83.2247 -3.20361 4.43282 -4.10368 -8.64617 TIMING: 45500 CPU: 435.131, 0.00936861/step Wall: 435.131, 0.00936861/step, 0.14183 hours remaining, 3774.667969 MB of memory in use. ENERGY: 45500 1863.3409 10440.0918 6909.7181 83.1667 -81406.7447 523.5150 0.0000 0.0000 24241.1051 -37345.8072 308.0591 -61586.9123 -37172.7274 309.6774 36.7724 61.7949 351002.9265 -42.0464 -42.1990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 WRITING COORDINATES TO DCD FILE AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 46000 TO 310 KELVIN. PRESSURE: 46000 282.501 -90.5015 -120.572 -90.5015 -295.293 -64.8965 -120.572 -64.8965 -48.3854 GPRESSURE: 46000 320.069 -97.8001 -115.645 -151.988 -256.444 -28.9612 -22.643 -104.676 -75.3183 PRESSAVG: 46000 -88.4255 1.23687 -60.9615 1.23687 -54.0993 35.2057 -60.9615 35.2057 -2.04374 GPRESSAVG: 46000 -87.2509 1.95743 -62.1692 1.31289 -53.3293 35.7985 -59.6353 35.9959 -1.38905 TIMING: 46000 CPU: 439.894, 0.00952619/step Wall: 439.894, 0.00952619/step, 0.142893 hours remaining, 3786.667969 MB of memory in use. ENERGY: 46000 1821.5628 10430.0317 6896.5942 90.1030 -81244.4718 553.5861 0.0000 0.0000 24420.8860 -37031.7081 310.3438 -61452.5940 -36747.9163 308.8836 -20.3922 -3.8979 350942.1130 -48.1895 -47.3231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE AT STEP 46500 WRITING COORDINATES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 46500 TO 310 KELVIN. PRESSURE: 46500 -618.308 -98.3232 149.419 -98.3232 -220.181 -311.088 149.419 -311.088 -184.263 GPRESSURE: 46500 -594.317 -295.411 228.025 47.8733 -290.721 -201.208 204.132 -197.784 -128.919 PRESSAVG: 46500 29.4147 8.94779 -32.1797 8.94779 8.36503 2.22701 -32.1797 2.22701 -3.13564 GPRESSAVG: 46500 28.4695 7.47714 -33.4366 9.67954 9.09183 1.97563 -30.9455 0.803298 -2.53986 TIMING: 46500 CPU: 444.6, 0.00941125/step Wall: 444.6, 0.00941124/step, 0.139862 hours remaining, 3786.667969 MB of memory in use. ENERGY: 46500 1919.4357 10393.0641 6968.7939 95.3577 -81526.5997 572.3977 0.0000 0.0000 24326.0984 -37251.4522 309.1392 -61577.5506 -37137.0629 310.1530 -340.9172 -337.9858 350811.1370 11.5480 11.6738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 446.505 LDB: ============== END OF LOAD BALANCING =============== 446.505 LDB: =============== DONE WITH MIGRATION ================ 446.506 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 446.882 LDB: Largest compute 3338 load 0.054818 is 16.5% of average load 0.332485 LDB: Average compute 0.011329 is 3.4% of average load 0.332485 LDB: TIME 446.885 LOAD: AVG 0.332485 MAX 0.359562 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3786.67 MB LDB: TIME 446.887 LOAD: AVG 0.332485 MAX 0.359562 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3786.67 MB LDB: TIME 446.891 LOAD: AVG 0.332485 MAX 0.350574 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3786.67 MB LDB: ============== END OF LOAD BALANCING =============== 446.894 LDB: =============== DONE WITH MIGRATION ================ 446.896 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 248.402 19.1516 -261.409 19.1516 -437.79 297.891 -261.409 297.891 -329.481 GPRESSURE: 47000 188.317 -107.6 -229.86 63.8177 -222.39 231.043 -153.167 176.22 -307.532 PRESSAVG: 47000 46.1769 -21.678 -34.1213 -21.678 8.99391 -46.694 -34.1213 -46.694 -4.53651 GPRESSAVG: 47000 45.435 -20.7564 -34.4707 -21.8201 9.16883 -48.1601 -35.6939 -47.6905 -3.73778 TIMING: 47000 CPU: 449.324, 0.00944749/step Wall: 449.324, 0.00944749/step, 0.139088 hours remaining, 3786.667969 MB of memory in use. ENERGY: 47000 1929.5676 10442.0412 6892.3857 85.7567 -81405.5052 574.4524 0.0000 0.0000 24398.5747 -37082.7269 310.0603 -61481.3016 -36887.1338 309.4747 -172.9560 -113.8685 351155.3086 16.8781 16.9554 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 285.461 153.886 46.4779 153.886 360.414 -112.017 46.4779 -112.017 852.507 GPRESSURE: 47500 386.955 65.0204 68.9837 31.0386 305.613 -23.5541 68.5205 3.7538 939.283 PRESSAVG: 47500 40.7419 -12.6618 -2.30687 -12.6618 -50.5105 -31.3934 -2.30687 -31.3934 -2.65385 GPRESSAVG: 47500 38.449 -13.1086 -3.56956 -13.076 -48.4977 -30.1017 -1.50708 -30.6994 -4.24447 TIMING: 47500 CPU: 454.061, 0.00947554/step Wall: 454.061, 0.00947554/step, 0.138185 hours remaining, 3786.667969 MB of memory in use. ENERGY: 47500 1888.6561 10392.4725 6904.3737 90.7846 -81591.7111 981.0965 0.0000 0.0000 24444.2604 -36890.0672 310.6408 -61334.3276 -36664.3661 310.1007 499.4606 543.9503 351026.6857 -4.1408 -4.7644 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 -148.175 405.138 285.375 405.138 -55.1217 391.426 285.375 391.426 127.505 GPRESSURE: 48000 -26.2872 330.88 128.855 266.226 -51.1914 304.3 228.543 283.585 20.8519 PRESSAVG: 48000 -70.0091 13.7339 36.1116 13.7339 -65.5965 -19.8047 36.1116 -19.8047 9.05808 GPRESSAVG: 48000 -71.5118 12.1618 37.6461 14.0471 -64.9207 -18.9391 36.1954 -21.2771 9.17735 TIMING: 48000 CPU: 458.8, 0.00947713/step Wall: 458.8, 0.00947713/step, 0.136892 hours remaining, 3786.667969 MB of memory in use. ENERGY: 48000 1837.6922 10410.2513 6907.3637 90.8120 -81281.7591 458.3386 0.0000 0.0000 24359.1508 -37218.1505 309.5593 -61577.3013 -37064.0006 309.7178 -25.2638 -18.8756 350706.0716 -42.1825 -42.4184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 461.647 LDB: ============== END OF LOAD BALANCING =============== 461.647 LDB: =============== DONE WITH MIGRATION ================ 461.648 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 462.025 LDB: Largest compute 1840 load 0.054326 is 16.4% of average load 0.330671 LDB: Average compute 0.011296 is 3.4% of average load 0.330671 LDB: TIME 462.027 LOAD: AVG 0.330671 MAX 0.359864 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3786.67 MB LDB: TIME 462.03 LOAD: AVG 0.330671 MAX 0.359864 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3786.67 MB LDB: TIME 462.035 LOAD: AVG 0.330671 MAX 0.348825 PROXIES: TOTAL 1128 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3786.67 MB LDB: ============== END OF LOAD BALANCING =============== 462.037 LDB: =============== DONE WITH MIGRATION ================ 462.039 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 229.014 185.536 51.4943 185.536 333.263 187.868 51.4943 187.868 524.202 GPRESSURE: 48500 217.23 186.328 2.25278 196.419 398.748 256.055 -39.1711 102.61 517.063 PRESSAVG: 48500 -26.7604 16.3188 -17.4739 16.3188 -127.707 -36.8066 -17.4739 -36.8066 18.1972 GPRESSAVG: 48500 -27.0547 14.277 -16.9859 16.4648 -126.139 -36.2075 -17.9676 -38.5068 17.7215 TIMING: 48500 CPU: 463.653, 0.00970587/step Wall: 463.653, 0.00970587/step, 0.138848 hours remaining, 3786.667969 MB of memory in use. ENERGY: 48500 1849.9049 10376.6096 6932.5371 93.6729 -81621.3452 856.0251 0.0000 0.0000 24280.4877 -37232.1078 308.5596 -61512.5956 -37007.0447 309.5011 362.1599 377.6802 350767.2782 -45.4235 -45.1573 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 20.4013 222.02 -355.592 222.02 -75.1007 304.222 -355.592 304.222 444.046 GPRESSURE: 49000 165.383 224.955 -353.105 241.969 -160.12 273.045 -164.338 13.7105 353.373 PRESSAVG: 49000 -42.47 11.1674 5.79014 11.1674 -146.688 -34.2566 5.79014 -34.2566 6.98778 GPRESSAVG: 49000 -44.8281 9.98667 5.78951 11.9017 -145.843 -34.4072 7.5051 -31.7708 7.34483 TIMING: 49000 CPU: 468.345, 0.00938437/step Wall: 468.345, 0.00938437/step, 0.132945 hours remaining, 3786.667969 MB of memory in use. ENERGY: 49000 1855.3773 10372.2161 6893.3448 85.1992 -81495.6605 751.5171 0.0000 0.0000 24529.9921 -37008.0139 311.7303 -61538.0060 -36892.6952 309.9771 129.7823 119.5455 351701.9762 -60.7232 -61.1088 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 125.43 32.4149 -91.7019 32.4149 -162.322 98.5248 -91.7019 98.5248 21.0078 GPRESSURE: 49500 184.736 146.822 -135.956 -130.547 -122.541 69.7222 -162.359 65.1606 19.4463 PRESSAVG: 49500 -29.5583 47.023 -1.08043 47.023 -2.6588 -25.4729 -1.08043 -25.4729 -2.75702 GPRESSAVG: 49500 -28.1531 46.0236 -1.65397 45.5185 -1.15533 -25.3048 -3.70998 -27.2759 -2.68428 TIMING: 49500 CPU: 473.134, 0.00957871/step Wall: 473.134, 0.00957871/step, 0.134368 hours remaining, 3786.667969 MB of memory in use. ENERGY: 49500 1968.2574 10520.3126 6897.4614 91.3409 -81550.1339 654.7430 0.0000 0.0000 24455.0133 -36963.0053 310.7775 -61418.0186 -36760.6727 310.6697 -5.2947 27.2136 351347.4229 -11.6580 -10.6642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 476.905 LDB: ============== END OF LOAD BALANCING =============== 476.905 LDB: =============== DONE WITH MIGRATION ================ 476.906 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 477.287 LDB: Largest compute 1994 load 0.057936 is 17.5% of average load 0.330269 LDB: Average compute 0.011280 is 3.4% of average load 0.330269 LDB: TIME 477.29 LOAD: AVG 0.330269 MAX 0.36636 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3786.67 MB LDB: TIME 477.292 LOAD: AVG 0.330269 MAX 0.36636 PROXIES: TOTAL 1128 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3786.67 MB LDB: TIME 477.295 LOAD: AVG 0.330269 MAX 0.348397 PROXIES: TOTAL 1128 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3786.67 MB LDB: ============== END OF LOAD BALANCING =============== 477.297 LDB: =============== DONE WITH MIGRATION ================ 477.299 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 -180.76 98.0328 256.888 98.0328 47.9592 -158.497 256.888 -158.497 36.0102 GPRESSURE: 50000 -51.3193 55.9355 55.1839 24.6619 82.8028 -289.899 366.025 -35.9209 -58.7624 PRESSAVG: 50000 14.1758 60.9043 8.66176 60.9043 57.2317 -30.0872 8.66176 -30.0872 15.9001 GPRESSAVG: 50000 14.6507 62.612 8.11761 61.3023 56.8483 -30.4245 6.38355 -30.3211 15.919 TIMING: 50000 CPU: 477.837, 0.00940581/step Wall: 477.837, 0.00940581/step, 0.130636 hours remaining, 3786.667969 MB of memory 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 1951.0618 10534.4742 6953.6606 107.5032 -81731.9067 830.9024 0.0000 0.0000 24469.6125 -36884.6920 310.9630 -61354.3045 -36681.9166 310.2755 -32.2636 -9.0930 351260.0063 29.1025 29.1394 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 -265.525 7.38466 183.499 7.38466 -37.3711 325.255 183.499 325.255 -559.821 GPRESSURE: 50500 -38.2982 -140.646 287.275 -58.4391 -148.73 217.683 135.681 211.169 -535.887 PRESSAVG: 50500 4.25277 39.0184 3.22194 39.0184 27.7642 -0.14649 3.22194 -0.14649 -7.07491 GPRESSAVG: 50500 4.08401 38.1411 2.91661 37.6038 27.2655 -0.822499 5.1352 0.586732 -6.00056 TIMING: 50500 CPU: 482.578, 0.00948183/step Wall: 482.578, 0.00948183/step, 0.130375 hours remaining, 3786.667969 MB of memory in use. ENERGY: 50500 1922.2247 10510.3414 6861.5607 94.9298 -81264.3565 481.0564 0.0000 0.0000 24387.2939 -37006.9497 309.9169 -61394.2435 -36696.3474 309.8482 -287.5723 -240.9719 350636.3763 8.3140 8.4497 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 -76.8335 47.6337 104.781 47.6337 -18.6209 -142.704 104.781 -142.704 217.672 GPRESSURE: 51000 143.089 30.4376 101.829 158.144 -106.589 -71.6741 77.1268 -165.048 150.312 PRESSAVG: 51000 38.9801 21.0925 -98.3261 21.0925 103.176 -55.3359 -98.3261 -55.3359 -18.6112 GPRESSAVG: 51000 38.8983 21.3865 -99.1244 20.5543 103.207 -53.8246 -97.8382 -55.1541 -20.9431 TIMING: 51000 CPU: 487.314, 0.00947111/step Wall: 487.314, 0.00947111/step, 0.128912 hours remaining, 3786.667969 MB of memory in use. ENERGY: 51000 1956.1598 10445.2319 6916.2920 83.4243 -81299.6310 650.6281 0.0000 0.0000 24380.0748 -36867.8202 309.8252 -61247.8950 -36660.6247 310.8178 40.7393 62.2709 349879.9239 41.1815 40.3875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 492.047 LDB: ============== END OF LOAD BALANCING =============== 492.048 LDB: =============== DONE WITH MIGRATION ================ 492.049 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 492.428 LDB: Largest compute 1994 load 0.054269 is 16.4% of average load 0.331415 LDB: Average compute 0.011352 is 3.4% of average load 0.331415 LDB: TIME 492.431 LOAD: AVG 0.331415 MAX 0.360687 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3786.67 MB LDB: TIME 492.434 LOAD: AVG 0.331415 MAX 0.360687 PROXIES: TOTAL 1128 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3786.67 MB LDB: TIME 492.437 LOAD: AVG 0.331415 MAX 0.349469 PROXIES: TOTAL 1128 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3786.67 MB LDB: ============== END OF LOAD BALANCING =============== 492.439 LDB: =============== DONE WITH MIGRATION ================ 492.442 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 -212 -207.972 -201.389 -207.972 -392.705 -5.24608 -201.389 -5.24608 -582.4 GPRESSURE: 51500 -263.553 -267.143 -159.422 -274.001 -345.651 21.1781 -198.767 -106.291 -582.632 PRESSAVG: 51500 48.3378 10.5534 -47.3516 10.5534 8.17212 -90.4912 -47.3516 -90.4912 -7.58267 GPRESSAVG: 51500 47.4397 10.011 -46.4941 11.6861 8.3123 -91.1358 -48.8439 -90.2468 -7.16742 TIMING: 51500 CPU: 492.055, 0.00948309/step Wall: 492.055, 0.00948308/step, 0.127758 hours remaining, 3786.667969 MB of memory in use. ENERGY: 51500 1891.1079 10494.6142 6898.3060 98.7446 -81143.6695 494.9450 0.0000 0.0000 24299.0212 -36966.9306 308.7951 -61265.9518 -36796.0277 311.2670 -395.7016 -397.2788 351242.4133 16.3091 16.1949 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 428.153 -242.696 -161.763 -242.696 -512.858 -46.0256 -161.763 -46.0256 -579.698 GPRESSURE: 52000 421.444 -159.537 -196.328 -299.258 -466.275 -63.8923 -30.3415 -114.543 -497.213 PRESSAVG: 52000 -22.9545 -15.4081 -22.0146 -15.4081 -23.8658 -28.3506 -22.0146 -28.3506 4.02881 GPRESSAVG: 52000 -22.1263 -15.5923 -22.7554 -14.2336 -25.1838 -28.5068 -21.2531 -27.8869 3.70774 TIMING: 52000 CPU: 496.877, 0.00964375/step Wall: 496.877, 0.00964375/step, 0.128583 hours remaining, 3786.667969 MB of memory in use. ENERGY: 52000 1912.6572 10411.0974 6924.6955 101.5075 -81502.4075 714.7878 0.0000 0.0000 24436.6679 -37000.9942 310.5444 -61437.6621 -36845.7159 310.6816 -221.4677 -180.6810 351292.2839 -14.2638 -14.5341 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 -220.656 131.654 205.378 131.654 33.3235 -108.828 205.378 -108.828 -193.909 GPRESSURE: 52500 -66.9314 51.1803 93.0278 80.1245 59.7284 10.1935 158.048 -10.7295 -260.463 PRESSAVG: 52500 3.04504 -44.3159 -25.0145 -44.3159 -60.8144 -25.7248 -25.0145 -25.7248 0.535143 GPRESSAVG: 52500 3.43589 -43.7597 -23.8475 -42.8014 -62.0976 -27.0677 -24.1796 -26.1659 0.558395 TIMING: 52500 CPU: 501.59, 0.00942512/step Wall: 501.59, 0.00942512/step, 0.124359 hours remaining, 3786.667969 MB of memory in use. ENERGY: 52500 1915.2846 10411.5795 6941.0305 95.9587 -81609.8649 799.7523 0.0000 0.0000 24439.2990 -37006.9601 310.5778 -61446.2592 -36736.7225 308.8530 -127.0803 -89.2221 351556.8063 -19.0781 -19.3678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 507.292 LDB: ============== END OF LOAD BALANCING =============== 507.292 LDB: =============== DONE WITH MIGRATION ================ 507.293 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 507.671 LDB: Largest compute 1994 load 0.054404 is 16.4% of average load 0.331921 LDB: Average compute 0.011332 is 3.4% of average load 0.331921 LDB: TIME 507.674 LOAD: AVG 0.331921 MAX 0.361807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3786.67 MB LDB: TIME 507.677 LOAD: AVG 0.331921 MAX 0.361807 PROXIES: TOTAL 1128 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3786.67 MB LDB: TIME 507.68 LOAD: AVG 0.331921 MAX 0.350112 PROXIES: TOTAL 1127 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3786.67 MB LDB: ============== END OF LOAD BALANCING =============== 507.683 LDB: =============== DONE WITH MIGRATION ================ 507.685 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53000 TO 310 KELVIN. PRESSURE: 53000 321.132 135.868 279.162 135.868 -497.51 -159.557 279.162 -159.557 -566.04 GPRESSURE: 53000 290.249 148.207 412.86 183.48 -574.186 -188.31 166.548 -158.886 -424.133 PRESSAVG: 53000 33.5959 16.4186 24.05 16.4186 -44.9331 -88.7054 24.05 -88.7054 5.04567 GPRESSAVG: 53000 31.7242 14.418 26.6867 14.0041 -46.3955 -89.9647 23.1414 -89.4472 5.77236 TIMING: 53000 CPU: 506.361, 0.00954226/step Wall: 506.361, 0.00954226/step, 0.12458 hours remaining, 3786.667969 MB of memory in use. ENERGY: 53000 1906.5490 10478.5653 6976.4485 76.9238 -81310.4089 503.3906 0.0000 0.0000 24598.2770 -36770.2547 312.5981 -61368.5317 -36490.4310 310.7522 -247.4726 -236.0235 350900.6277 -2.0972 -2.9663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 -329.543 252.985 -256.746 252.985 -345.39 -151.363 -256.746 -151.363 495.754 GPRESSURE: 53500 -214.412 295.887 -151.8 159.208 -235.345 -132.403 -298.786 71.5911 515.596 PRESSAVG: 53500 -21.883 -31.1822 15.5569 -31.1822 -84.9804 -1.33692 15.5569 -1.33692 -3.97705 GPRESSAVG: 53500 -21.7211 -30.1867 15.1118 -31.2904 -86.1455 0.603982 15.1487 -1.8751 -0.446469 TIMING: 53500 CPU: 511.278, 0.00983346/step Wall: 511.278, 0.00983346/step, 0.127015 hours remaining, 3786.667969 MB of memory in use. ENERGY: 53500 1895.4346 10443.9927 6883.4686 87.1900 -81517.6450 791.6407 0.0000 0.0000 24446.2445 -36969.6738 310.6661 -61415.9184 -36758.8581 310.4689 -59.7263 21.9463 352357.1958 -36.9468 -36.1043 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 42.9107 161.983 -341.255 161.983 10.6625 -126.024 -341.255 -126.024 14.3281 GPRESSURE: 54000 136.876 281.975 -297.562 122.32 -27.8723 -44.4167 -117.882 -73.6187 -39.3274 PRESSAVG: 54000 59.6012 -19.011 -25.4798 -19.011 -34.8456 36.4337 -25.4798 36.4337 -6.97329 GPRESSAVG: 54000 59.0443 -19.9634 -25.6449 -17.5517 -33.9341 37.2663 -25.7821 36.9693 -6.92518 TIMING: 54000 CPU: 515.99, 0.00942424/step Wall: 515.99, 0.00942424/step, 0.120421 hours remaining, 3786.667969 MB of memory in use. ENERGY: 54000 1876.1443 10452.1928 6899.2368 87.1851 -81274.9347 486.2478 0.0000 0.0000 24367.1973 -37106.7306 309.6615 -61473.9279 -36977.0553 310.8278 22.6338 23.2254 350495.1255 5.9275 6.0617 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 -45.7556 -56.3805 -229.455 -56.3805 53.3598 166.893 -229.455 166.893 -298.656 GPRESSURE: 54500 -61.031 2.3812 -300.902 -105.245 -24.9425 311.696 -123.787 -34.0307 -185.151 PRESSAVG: 54500 8.88945 19.2935 -20.767 19.2935 23.6686 29.8822 -20.767 29.8822 -1.42481 GPRESSAVG: 54500 7.73422 20.1937 -20.7475 19.1004 23.103 30.5964 -20.7191 31.032 -2.46334 TIMING: 54500 CPU: 520.723, 0.00946629/step Wall: 520.723, 0.00946629/step, 0.119643 hours remaining, 3786.667969 MB of memory in use. ENERGY: 54500 1863.4968 10399.0687 6926.5457 95.9380 -81278.3139 640.6204 0.0000 0.0000 24394.6583 -36957.9859 310.0105 -61352.6442 -36738.2843 309.7543 -97.0173 -90.3748 351061.2934 10.3777 9.4580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 522.629 LDB: ============== END OF LOAD BALANCING =============== 522.629 LDB: =============== DONE WITH MIGRATION ================ 522.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 523.011 LDB: Largest compute 3338 load 0.050784 is 15.3% of average load 0.331920 LDB: Average compute 0.011329 is 3.4% of average load 0.331920 LDB: TIME 523.014 LOAD: AVG 0.33192 MAX 0.361112 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3786.67 MB LDB: TIME 523.017 LOAD: AVG 0.33192 MAX 0.361112 PROXIES: TOTAL 1127 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3786.67 MB LDB: TIME 523.021 LOAD: AVG 0.33192 MAX 0.350119 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3786.67 MB LDB: ============== END OF LOAD BALANCING =============== 523.023 LDB: =============== DONE WITH MIGRATION ================ 523.026 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 -119.312 1.9091 -177.643 1.9091 197.662 -35.4445 -177.643 -35.4445 304.167 GPRESSURE: 55000 -61.8638 42.2912 -115.974 -32.2 238.987 27.5339 -111.282 -58.9832 343.782 PRESSAVG: 55000 29.4695 12.4983 18.165 12.4983 -39.3088 -16.2237 18.165 -16.2237 3.11519 GPRESSAVG: 55000 30.9318 13.3208 16.3479 13.1983 -39.7553 -17.104 16.5346 -15.7167 3.61612 TIMING: 55000 CPU: 525.442, 0.00943735/step Wall: 525.442, 0.00943735/step, 0.117967 hours remaining, 3786.667969 MB of memory 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 1913.6976 10374.1718 6913.7208 99.1701 -81286.7945 691.0662 0.0000 0.0000 24416.5742 -36878.3937 310.2890 -61294.9679 -36739.3936 311.1861 127.5056 173.6349 350365.1636 -2.2414 -1.7358 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 -496.412 153.392 -480.95 153.392 -50.4072 -506.952 -480.95 -506.952 -84.0186 GPRESSURE: 55500 -459.471 184.095 -513.212 358.182 -120.981 -417.537 -429.229 -284.462 -102.107 PRESSAVG: 55500 49.3509 -18.2666 -69.1705 -18.2666 -7.21633 -37.0891 -69.1705 -37.0891 -2.67463 GPRESSAVG: 55500 49.4202 -17.5058 -70.0266 -17.9226 -6.43305 -36.4108 -67.88 -37.8143 -1.2518 TIMING: 55500 CPU: 530.278, 0.00967338/step Wall: 530.278, 0.00967338/step, 0.119574 hours remaining, 3786.667969 MB of memory in use. ENERGY: 55500 1877.9826 10418.3348 6953.3244 82.7068 -81080.2584 512.8043 0.0000 0.0000 24384.8696 -36850.2358 309.8861 -61235.1054 -36745.5859 312.1087 -210.2792 -227.5195 351309.9256 13.1533 13.9118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55500 WRITING COORDINATES TO DCD FILE AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 56000 TO 310 KELVIN. PRESSURE: 56000 -75.1262 167.735 -20.6612 167.735 -473.976 -259.009 -20.6612 -259.009 -104.376 GPRESSURE: 56000 10.0434 83.0602 139.043 61.2554 -339.268 -149.429 -13.0071 -233.557 -230.056 PRESSAVG: 56000 26.544 51.6791 63.0737 51.6791 33.3722 -3.5446 63.0737 -3.5446 7.00543 GPRESSAVG: 56000 25.8915 51.0455 62.7787 53.1459 33.8439 -3.6251 64.2925 -2.44744 8.24598 TIMING: 56000 CPU: 534.978, 0.00939927/step Wall: 534.978, 0.00939927/step, 0.11488 hours remaining, 3792.667969 MB of memory in use. ENERGY: 56000 1936.7510 10434.1786 7005.1911 88.3725 -81310.2823 625.2270 0.0000 0.0000 24361.8316 -36858.7306 309.5933 -61220.5622 -36712.2462 310.7124 -217.8258 -186.4266 350696.1728 22.3072 22.6605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 537.819 LDB: ============== END OF LOAD BALANCING =============== 537.819 LDB: =============== DONE WITH MIGRATION ================ 537.821 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 538.196 LDB: Largest compute 3353 load 0.057925 is 17.4% of average load 0.332351 LDB: Average compute 0.011368 is 3.4% of average load 0.332351 LDB: TIME 538.199 LOAD: AVG 0.332351 MAX 0.365685 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3792.67 MB LDB: TIME 538.202 LOAD: AVG 0.332351 MAX 0.365685 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3792.67 MB LDB: TIME 538.204 LOAD: AVG 0.332351 MAX 0.350395 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3792.67 MB LDB: ============== END OF LOAD BALANCING =============== 538.207 LDB: =============== DONE WITH MIGRATION ================ 538.209 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 201.338 255.732 -21.1268 255.732 -319.706 -342.789 -21.1268 -342.789 375.311 GPRESSURE: 56500 346.716 281.875 13.5715 199.479 -318.598 -340.749 136.791 -274.296 358.412 PRESSAVG: 56500 40.6429 4.41049 7.01937 4.41049 -22.2822 -55.4475 7.01937 -55.4475 14.0071 GPRESSAVG: 56500 43.293 4.77796 6.91288 5.78773 -22.5454 -56.4226 6.10473 -55.7175 13.5264 TIMING: 56500 CPU: 539.697, 0.00943845/step Wall: 539.697, 0.00943845/step, 0.114048 hours remaining, 3792.667969 MB of memory in use. ENERGY: 56500 1885.6198 10476.9621 6957.0997 90.4129 -81441.8398 622.1165 0.0000 0.0000 24300.1192 -37109.5096 308.8091 -61409.6288 -36910.7510 309.3279 85.6478 128.8433 349852.4075 10.7893 11.4247 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 422.408 -55.4272 5.94562 -55.4272 346.629 -117.434 5.94562 -117.434 65.3778 GPRESSURE: 57000 428.111 -88.9002 28.024 111.2 390.025 -97.5788 -24.9564 -182.383 80.4411 PRESSAVG: 57000 84.5614 23.9669 25.1796 23.9669 41.7829 -21.3948 25.1796 -21.3948 6.55675 GPRESSAVG: 57000 84.4387 23.3375 25.3757 23.691 42.046 -21.3758 25.6656 -21.0216 6.3928 TIMING: 57000 CPU: 544.622, 0.00985048/step Wall: 544.622, 0.00985049/step, 0.117659 hours remaining, 3798.667969 MB of memory in use. ENERGY: 57000 1944.5606 10373.9657 6886.5200 94.6258 -81428.6275 765.1796 0.0000 0.0000 24406.2458 -36957.5299 310.1577 -61363.7757 -36788.3224 310.6913 278.1385 299.5256 350367.4357 44.3003 44.2925 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 268.316 165.712 95.9024 165.712 -193.776 -393.626 95.9024 -393.626 188.736 GPRESSURE: 57500 213.502 -12.9918 139.973 56.4795 -68.0655 -400.723 46.8063 -327.124 152.647 PRESSAVG: 57500 67.2581 17.095 8.80123 17.095 47.3237 -25.0836 8.80123 -25.0836 -14.3367 GPRESSAVG: 57500 67.8006 15.342 7.50387 17.8793 48.0262 -25.5015 8.15602 -23.8936 -15.703 TIMING: 57500 CPU: 549.373, 0.00950129/step Wall: 549.373, 0.00950129/step, 0.112168 hours remaining, 3804.667969 MB of memory in use. ENERGY: 57500 1944.5107 10427.4126 6908.1421 93.5494 -81494.6075 662.0186 0.0000 0.0000 24299.9466 -37159.0274 308.8069 -61458.9740 -36957.2161 311.2760 87.7586 99.3611 349812.4834 33.4150 33.3746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 553.192 LDB: ============== END OF LOAD BALANCING =============== 553.192 LDB: =============== DONE WITH MIGRATION ================ 553.194 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 553.571 LDB: Largest compute 1994 load 0.054561 is 16.4% of average load 0.331743 LDB: Average compute 0.011338 is 3.4% of average load 0.331743 LDB: TIME 553.574 LOAD: AVG 0.331743 MAX 0.364197 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3804.67 MB LDB: TIME 553.576 LOAD: AVG 0.331743 MAX 0.364197 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3804.67 MB LDB: TIME 553.58 LOAD: AVG 0.331743 MAX 0.349918 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3804.67 MB LDB: ============== END OF LOAD BALANCING =============== 553.583 LDB: =============== DONE WITH MIGRATION ================ 553.585 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 -184.77 -121.318 -127.335 -121.318 -11.5297 -36.1211 -127.335 -36.1211 -308.556 GPRESSURE: 58000 -130.346 -167.354 -69.5999 -71.4374 -96.0425 -70.8913 -254.551 9.09864 -304.015 PRESSAVG: 58000 1.72335 -39.4214 17.1878 -39.4214 -15.5846 -13.0444 17.1878 -13.0444 1.51087 GPRESSAVG: 58000 0.274583 -40.5949 18.2093 -39.6608 -14.6144 -12.8711 17.7918 -12.4325 0.581766 TIMING: 58000 CPU: 554.114, 0.00948132/step Wall: 554.114, 0.00948132/step, 0.110615 hours remaining, 3804.667969 MB of memory in use. ENERGY: 58000 1949.5801 10530.5475 6876.7373 95.4970 -81661.5402 769.7174 0.0000 0.0000 24476.8961 -36962.5647 311.0556 -61439.4608 -36791.0752 310.0819 -168.2852 -176.8013 351514.0599 -4.1168 -4.5860 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 -68.3431 60.5489 -310.921 60.5489 -368.526 245.183 -310.921 245.183 -163.659 GPRESSURE: 58500 -147.079 92.8584 -367.255 -97.7961 -284.813 179.679 -61.6961 162.916 -102.7 PRESSAVG: 58500 -34.9449 -72.8464 21.1632 -72.8464 -91.3856 2.97016 21.1632 2.97016 11.6129 GPRESSAVG: 58500 -37.0439 -72.5234 21.6217 -74.0701 -91.2024 4.06298 20.7946 4.00648 12.2632 TIMING: 58500 CPU: 558.817, 0.00940705/step Wall: 558.817, 0.00940705/step, 0.108442 hours remaining, 3804.667969 MB of memory in use. ENERGY: 58500 1936.8046 10399.3288 6929.6143 77.2547 -81376.5900 539.7476 0.0000 0.0000 24643.1258 -36850.7143 313.1680 -61493.8401 -36554.1177 309.6779 -200.1763 -178.1973 350522.4219 -38.2392 -38.6610 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 17.7395 158.905 -308.991 158.905 29.1173 -289.094 -308.991 -289.094 700.225 GPRESSURE: 59000 79.2189 324.967 -220.393 88.8408 76.5041 -188.659 -167.753 -235.35 635.452 PRESSAVG: 59000 51.656 8.62941 -36.7452 8.62941 57.5978 -20.7111 -36.7452 -20.7111 5.29941 GPRESSAVG: 59000 50.8632 8.31915 -33.6812 10.0555 57.5678 -20.7911 -38.4851 -20.3888 4.44641 TIMING: 59000 CPU: 563.536, 0.00943664/step Wall: 563.536, 0.00943664/step, 0.107473 hours remaining, 3804.667969 MB of memory in use. ENERGY: 59000 1899.1956 10586.0572 6942.3239 83.6024 -81578.0728 594.7868 0.0000 0.0000 24362.5538 -37109.5531 309.6025 -61472.1069 -36879.7854 310.0253 249.0271 263.7249 349439.3467 38.1844 37.6258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 568.272 LDB: ============== END OF LOAD BALANCING =============== 568.273 LDB: =============== DONE WITH MIGRATION ================ 568.274 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 568.654 LDB: Largest compute 1994 load 0.057339 is 17.2% of average load 0.332511 LDB: Average compute 0.011354 is 3.4% of average load 0.332511 LDB: TIME 568.656 LOAD: AVG 0.332511 MAX 0.365625 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3804.67 MB LDB: TIME 568.659 LOAD: AVG 0.332511 MAX 0.365625 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3804.67 MB LDB: TIME 568.663 LOAD: AVG 0.332511 MAX 0.350564 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3804.67 MB LDB: ============== END OF LOAD BALANCING =============== 568.666 LDB: =============== DONE WITH MIGRATION ================ 568.668 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 -79.2061 -71.6921 37.3111 -71.6921 49.4734 10.239 37.3111 10.239 -55.1081 GPRESSURE: 59500 -1.5708 54.5937 0.281527 -273.691 10.0893 -71.8123 185.637 -61.4476 60.5112 PRESSAVG: 59500 31.6502 -6.10032 -62.0054 -6.10032 17.8345 80.2368 -62.0054 80.2368 -0.487795 GPRESSAVG: 59500 32.3824 -4.59798 -60.9749 -6.57412 18.684 79.9711 -62.8041 78.9354 -1.60075 TIMING: 59500 CPU: 568.312, 0.00955217/step Wall: 568.312, 0.00955217/step, 0.107462 hours remaining, 3804.667969 MB of memory in use. ENERGY: 59500 1918.1235 10341.3275 6892.1056 93.0172 -81630.5461 555.3752 0.0000 0.0000 24219.6885 -37610.9085 307.7870 -61830.5970 -37510.6647 309.1335 -28.2802 23.0099 349670.7012 16.3323 16.4885 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 242.616 -45.3911 129.916 -45.3911 -448.8 -330.724 129.916 -330.724 -233.951 GPRESSURE: 60000 140.98 -107.116 153.502 -81.8395 -396.969 -231.035 -21.674 -165.026 -67.6345 PRESSAVG: 60000 26.1957 18.2418 -18.6781 18.2418 23.5579 20.1294 -18.6781 20.1294 6.1944 GPRESSAVG: 60000 26.0057 17.5153 -21.6129 19.6881 24.8723 21.6422 -20.0259 20.3573 7.61995 TIMING: 60000 CPU: 573.097, 0.00957174/step Wall: 573.097, 0.00957174/step, 0.106353 hours remaining, 3804.667969 MB of memory 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 1898.9807 10304.6549 6938.2988 80.7846 -81487.5516 623.6883 0.0000 0.0000 24396.9665 -37244.1778 310.0398 -61641.1443 -37056.4962 308.0739 -146.7116 -107.8744 350902.6552 18.6493 19.4993 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 -205.126 -17.8088 51.8354 -17.8088 204.281 25.7462 51.8354 25.7462 -874.611 GPRESSURE: 60500 -37.0807 86.1971 55.1799 -115.295 149.16 19.6125 -5.30374 174.891 -899.108 PRESSAVG: 60500 15.2478 -20.7223 -7.21113 -20.7223 -46.8438 -19.773 -7.21113 -19.773 7.55337 GPRESSAVG: 60500 17.221 -21.9342 -7.08067 -21.357 -46.9044 -18.4984 -6.42863 -19.7007 7.35337 TIMING: 60500 CPU: 577.991, 0.0097875/step Wall: 577.991, 0.00978751/step, 0.107391 hours remaining, 3804.667969 MB of memory in use. ENERGY: 60500 1886.3021 10573.0674 6898.3191 99.4961 -81239.1060 543.2855 0.0000 0.0000 24356.6135 -36882.0224 309.5270 -61238.6359 -36589.0883 309.0353 -291.8185 -262.3430 352032.4777 -8.0142 -7.4433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 583.713 LDB: ============== END OF LOAD BALANCING =============== 583.713 LDB: =============== DONE WITH MIGRATION ================ 583.714 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 584.102 LDB: Largest compute 1994 load 0.053979 is 16.3% of average load 0.331889 LDB: Average compute 0.011324 is 3.4% of average load 0.331889 LDB: TIME 584.105 LOAD: AVG 0.331889 MAX 0.372545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3804.67 MB LDB: TIME 584.107 LOAD: AVG 0.331889 MAX 0.372545 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3804.67 MB LDB: TIME 584.112 LOAD: AVG 0.331889 MAX 0.350086 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3804.67 MB LDB: ============== END OF LOAD BALANCING =============== 584.115 LDB: =============== DONE WITH MIGRATION ================ 584.117 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 61000 TO 310 KELVIN. PRESSURE: 61000 729.329 -468.701 -68.7421 -468.701 305.42 28.1035 -68.7421 28.1035 851.278 GPRESSURE: 61000 844.157 -289.55 55.0284 -252.524 332.23 53.2948 -56.5975 19.3899 737.789 PRESSAVG: 61000 19.2997 -12.0319 5.84112 -12.0319 3.32651 -69.0542 5.84112 -69.0542 3.60763 GPRESSAVG: 61000 19.6676 -11.936 5.71214 -12.3776 4.87599 -69.7431 6.06578 -70.2396 3.38115 TIMING: 61000 CPU: 582.792, 0.00960078/step Wall: 582.792, 0.00960078/step, 0.104008 hours remaining, 3804.667969 MB of memory in use. ENERGY: 61000 1864.0053 10530.0679 6900.3701 89.7757 -81662.1431 918.7626 0.0000 0.0000 24336.0183 -37023.1432 309.2653 -61359.1615 -36805.4506 309.9107 628.6755 638.0584 351554.1139 8.7446 9.3083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE AT STEP 61500 WRITING COORDINATES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 61500 TO 310 KELVIN. PRESSURE: 61500 -483.722 -120.747 116.738 -120.747 15.1108 6.35102 116.738 6.35102 137.148 GPRESSURE: 61500 -450.539 -71.4247 179.654 -144.547 3.37188 73.3368 243.077 -245.131 122.082 PRESSAVG: 61500 17.3951 -44.1421 27.3949 -44.1421 -14.8729 -50.1527 27.3949 -50.1527 1.41612 GPRESSAVG: 61500 18.4723 -45.1039 26.6291 -43.6211 -14.5417 -49.082 26.9909 -49.1963 0.422659 TIMING: 61500 CPU: 587.511, 0.00943793/step Wall: 587.511, 0.00943793/step, 0.100933 hours remaining, 3804.667969 MB of memory in use. ENERGY: 61500 1822.3085 10462.9322 6924.9733 95.9380 -81390.7996 590.0761 0.0000 0.0000 24503.9681 -36990.6035 311.3996 -61494.5716 -36937.4626 310.9622 -110.4878 -108.3615 350169.2773 1.3128 1.4511 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 321.318 313.152 157.6 313.152 218.942 -56.9381 157.6 -56.9381 84.2391 GPRESSURE: 62000 244.16 524.385 126.727 296.008 383.291 -102.904 170.5 -110.011 25.3698 PRESSAVG: 62000 114.945 18.1781 3.55437 18.1781 43.7656 -43.885 3.55437 -43.885 -1.65634 GPRESSAVG: 62000 113.997 18.3512 2.57852 18.1672 45.7048 -45.7601 2.20316 -42.9062 -1.54081 TIMING: 62000 CPU: 592.236, 0.00944987/step Wall: 592.236, 0.00944987/step, 0.0997486 hours remaining, 3804.667969 MB of memory in use. ENERGY: 62000 1911.6006 10509.6774 6930.9881 89.8187 -81553.4218 600.8625 0.0000 0.0000 24310.2888 -37200.1857 308.9383 -61510.4745 -37097.1517 310.9351 208.1663 217.6068 350221.1266 52.3515 52.7204 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 -18.6255 19.7581 -344.088 19.7581 -104.387 43.9725 -344.088 43.9725 699.824 GPRESSURE: 62500 -12.3054 53.9941 -411.216 -99.3104 -69.7282 17.0112 -155.917 -154.993 781.757 PRESSAVG: 62500 -14.2386 -64.4667 -6.64635 -64.4667 27.817 0.550483 -6.64635 0.550483 -0.877824 GPRESSAVG: 62500 -12.407 -62.9398 -5.40914 -63.577 28.2549 2.34944 -6.90563 0.489069 -0.459506 TIMING: 62500 CPU: 596.965, 0.00945857/step Wall: 596.965, 0.00945857/step, 0.0985268 hours remaining, 3804.667969 MB of memory in use. ENERGY: 62500 1893.5678 10471.4587 6961.0795 82.8853 -81599.9190 603.5058 0.0000 0.0000 24490.7208 -37096.7010 311.2313 -61587.4218 -36868.4450 309.7274 192.2704 233.2411 350799.5391 4.2335 5.1295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 598.871 LDB: ============== END OF LOAD BALANCING =============== 598.871 LDB: =============== DONE WITH MIGRATION ================ 598.873 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 599.249 LDB: Largest compute 3353 load 0.051795 is 15.7% of average load 0.330811 LDB: Average compute 0.011305 is 3.4% of average load 0.330811 LDB: TIME 599.252 LOAD: AVG 0.330811 MAX 0.360054 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3804.67 MB LDB: TIME 599.254 LOAD: AVG 0.330811 MAX 0.360054 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3804.67 MB LDB: TIME 599.26 LOAD: AVG 0.330811 MAX 0.348826 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3804.67 MB LDB: ============== END OF LOAD BALANCING =============== 599.262 LDB: =============== DONE WITH MIGRATION ================ 599.265 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 16.4864 -600.795 176.577 -600.795 -205.599 -140.877 176.577 -140.877 -78.2217 GPRESSURE: 63000 -116.854 -433.309 71.3417 -554.203 -118.045 -95.2003 187.743 -283.558 -50.6837 PRESSAVG: 63000 36.8716 -28.6306 -3.01339 -28.6306 -22.6914 -4.82414 -3.01339 -4.82414 -0.66311 GPRESSAVG: 63000 35.1008 -28.5178 -5.27136 -26.9037 -21.1869 -3.45091 -1.72569 -3.12882 -2.21929 TIMING: 63000 CPU: 601.706, 0.00948138/step Wall: 601.706, 0.00948138/step, 0.0974475 hours remaining, 3810.667969 MB of memory in use. ENERGY: 63000 1891.5597 10438.8485 6922.8626 91.4822 -81226.1631 438.1211 0.0000 0.0000 24306.0882 -37137.2008 308.8849 -61443.2890 -37099.1589 310.9059 -89.1113 -95.1943 350320.8240 4.5057 3.8982 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 -122.032 52.7427 -7.49922 52.7427 -427.148 45.2235 -7.49922 45.2235 -792.22 GPRESSURE: 63500 -11.4868 -37.2751 -126.979 -36.782 -286.743 184.087 32.5941 34.9956 -965.75 PRESSAVG: 63500 100.368 -30.7464 69.1978 -30.7464 77.8047 21.329 69.1978 21.329 -8.30263 GPRESSAVG: 63500 100.651 -30.5734 68.4151 -31.887 78.7446 18.7502 68.123 20.9829 -7.53746 TIMING: 63500 CPU: 606.458, 0.00950505/step Wall: 606.458, 0.00950505/step, 0.0963706 hours remaining, 3810.667969 MB of memory in use. ENERGY: 63500 1907.2006 10425.1214 6934.0302 96.7774 -81398.7577 520.3157 0.0000 0.0000 24686.6880 -36828.6243 313.7216 -61515.3123 -36559.0859 310.6774 -447.1333 -421.3264 349257.6388 56.6235 57.2860 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 262.066 36.0131 -68.8533 36.0131 133.18 167.964 -68.8533 167.964 -76.0892 GPRESSURE: 64000 166.019 219.205 -52.0652 -147.781 115.704 149.028 -50.9746 165.881 69.8091 PRESSAVG: 64000 142.214 19.4779 7.44445 19.4779 196.444 10.909 7.44445 10.909 7.55752 GPRESSAVG: 64000 142.175 20.3718 6.14146 19.7098 196.662 10.0194 8.61452 11.0489 7.1493 TIMING: 64000 CPU: 611.27, 0.00962488/step Wall: 611.27, 0.00962488/step, 0.0962488 hours remaining, 3810.667969 MB of memory in use. ENERGY: 64000 1855.4417 10477.7790 6897.1667 90.2907 -81694.0562 839.7691 0.0000 0.0000 24242.2052 -37291.4038 308.0731 -61533.6090 -37253.5592 310.9413 106.3856 117.1774 350033.7810 115.4053 115.3289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 614.113 LDB: ============== END OF LOAD BALANCING =============== 614.114 LDB: =============== DONE WITH MIGRATION ================ 614.115 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 614.49 LDB: Largest compute 1994 load 0.057828 is 17.4% of average load 0.332465 LDB: Average compute 0.011367 is 3.4% of average load 0.332465 LDB: TIME 614.493 LOAD: AVG 0.332465 MAX 0.361448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3810.67 MB LDB: TIME 614.495 LOAD: AVG 0.332465 MAX 0.361448 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3810.67 MB LDB: TIME 614.501 LOAD: AVG 0.332465 MAX 0.350713 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3810.67 MB LDB: ============== END OF LOAD BALANCING =============== 614.503 LDB: =============== DONE WITH MIGRATION ================ 614.506 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 469.353 -226.227 -26.2432 -226.227 684.054 -700.311 -26.2432 -700.311 485.267 GPRESSURE: 64500 469.206 -108.109 14.3613 -56.1396 528.639 -549.636 13.6082 -838.658 609.858 PRESSAVG: 64500 51.35 32.9417 -31.2371 32.9417 36.8438 -21.9335 -31.2371 -21.9335 -9.77023 GPRESSAVG: 64500 52.4383 31.9557 -32.0654 34.5532 35.864 -21.0111 -29.8168 -22.722 -9.27209 TIMING: 64500 CPU: 615.995, 0.00944927/step Wall: 615.995, 0.00944927/step, 0.0931803 hours remaining, 3810.667969 MB of memory in use. ENERGY: 64500 1856.3307 10455.7118 6893.9289 85.8002 -81604.2296 738.7971 0.0000 0.0000 24240.0308 -37333.6300 308.0455 -61573.6608 -37219.7985 309.4556 546.2246 535.9009 349641.0413 26.1412 26.3434 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 532.618 -182.773 -170.379 -182.773 -38.8328 -28.7754 -170.379 -28.7754 97.0105 GPRESSURE: 65000 542.692 -189.361 -85.0173 -152.813 -50.1268 -107.123 -67.519 -10.8255 173 PRESSAVG: 65000 35.64 12.749 4.73964 12.749 -57.8127 -45.3374 4.73964 -45.3374 -9.59829 GPRESSAVG: 65000 35.5369 12.5311 7.65491 12.5306 -58.2446 -46.3459 5.05494 -44.7522 -8.74497 TIMING: 65000 CPU: 620.732, 0.00947309/step Wall: 620.732, 0.00947309/step, 0.0920995 hours remaining, 3816.667969 MB of memory 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 1914.1092 10504.1285 6969.7445 89.2955 -81431.3362 555.3010 0.0000 0.0000 24440.8842 -36957.8734 310.5979 -61398.7575 -36687.4543 309.0029 196.9319 221.8549 350465.3536 -10.5903 -10.4842 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 140.488 -184.152 -1.39325 -184.152 14.4962 -33.5577 -1.39325 -33.5577 -189.045 GPRESSURE: 65500 117.234 -190.216 -77.3701 -249.825 52.1552 23.8846 85.8867 -119.384 -200.704 PRESSAVG: 65500 -35.3444 -58.7148 50.1015 -58.7148 -104.669 -16.5858 50.1015 -16.5858 3.25794 GPRESSAVG: 65500 -35.1063 -59.0037 47.7485 -57.5286 -104.707 -15.3368 51.7142 -18.5355 3.92552 TIMING: 65500 CPU: 625.464, 0.00946432/step Wall: 625.464, 0.00946432/step, 0.0906998 hours remaining, 3822.667969 MB of memory in use. ENERGY: 65500 1847.1445 10358.2759 6892.6107 91.9866 -81312.6231 597.3209 0.0000 0.0000 24288.8616 -37236.4230 308.6660 -61525.2845 -37089.0824 309.5801 -11.3536 -10.4384 351210.0795 -45.5852 -45.2958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 629.281 LDB: ============== END OF LOAD BALANCING =============== 629.281 LDB: =============== DONE WITH MIGRATION ================ 629.282 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 629.664 LDB: Largest compute 3338 load 0.053773 is 16.3% of average load 0.330644 LDB: Average compute 0.011305 is 3.4% of average load 0.330644 LDB: TIME 629.667 LOAD: AVG 0.330644 MAX 0.364929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3822.67 MB LDB: TIME 629.67 LOAD: AVG 0.330644 MAX 0.364929 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3822.67 MB LDB: TIME 629.674 LOAD: AVG 0.330644 MAX 0.34853 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3822.67 MB LDB: ============== END OF LOAD BALANCING =============== 629.677 LDB: =============== DONE WITH MIGRATION ================ 629.679 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 43.3006 30.3623 139.343 30.3623 -227.745 256.452 139.343 256.452 -70.081 GPRESSURE: 66000 -13.8077 119.896 -50.5746 84.0923 -179.449 150.619 176.299 289.254 54.8785 PRESSAVG: 66000 -71.3373 -16.0852 -16.0446 -16.0852 -103.262 -4.60535 -16.0446 -4.60535 15.8318 GPRESSAVG: 66000 -72.5682 -15.1893 -15.3581 -16.3898 -102.345 -4.57082 -14.7768 -4.10835 17.9025 TIMING: 66000 CPU: 630.292, 0.00965595/step Wall: 630.292, 0.00965595/step, 0.091195 hours remaining, 3828.667969 MB of memory in use. ENERGY: 66000 1886.8554 10360.2092 6943.5599 82.8644 -81433.8857 552.8778 0.0000 0.0000 24541.6181 -37065.9008 311.8781 -61607.5189 -36876.5675 309.5646 -84.8419 -46.1259 350256.9356 -52.9225 -52.3368 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 -751.38 91.7881 -89.171 91.7881 -241.972 300.009 -89.171 300.009 -362.264 GPRESSURE: 66500 -537.78 37.2951 -164.166 69.6002 -162.098 397.674 -236.273 244.761 -511.612 PRESSAVG: 66500 -66.6894 -53.492 -17.775 -53.492 -133.241 -29.3253 -17.775 -29.3253 1.24339 GPRESSAVG: 66500 -65.1803 -52.8971 -17.1427 -56.1024 -131.795 -30.3353 -18.2702 -29.021 1.59003 TIMING: 66500 CPU: 635.15, 0.00971577/step Wall: 635.15, 0.00971577/step, 0.0904107 hours remaining, 3828.667969 MB of memory in use. ENERGY: 66500 1878.0958 10355.3557 6907.6297 92.0849 -81158.2410 363.3118 0.0000 0.0000 24438.2339 -37123.5292 310.5643 -61561.7631 -36881.9626 309.3869 -451.8721 -403.8300 350633.3852 -66.2291 -65.1283 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 170.104 182.973 -228.974 182.973 -4.8118 -271.168 -228.974 -271.168 44.6301 GPRESSURE: 67000 181.614 163.964 -233.354 -26.2584 35.6279 -302.776 -216.227 -334.078 59.8844 PRESSAVG: 67000 -30.0236 21.9252 -24.1605 21.9252 -85.5205 -4.75582 -24.1605 -4.75582 -7.75133 GPRESSAVG: 67000 -30.2023 20.1703 -23.4056 22.9974 -85.5032 -3.68439 -23.9681 -5.23863 -7.91429 TIMING: 67000 CPU: 639.864, 0.00942824/step Wall: 639.864, 0.00942823/step, 0.0864255 hours remaining, 3828.667969 MB of memory in use. ENERGY: 67000 1857.1893 10381.1173 6965.7108 95.0831 -81449.0528 759.3690 0.0000 0.0000 24302.0641 -37088.5193 308.8338 -61390.5834 -37014.4248 310.0472 69.9741 92.3754 348728.9544 -41.0985 -41.2066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 644.562 LDB: ============== END OF LOAD BALANCING =============== 644.562 LDB: =============== DONE WITH MIGRATION ================ 644.563 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 644.936 LDB: Largest compute 1840 load 0.054265 is 16.3% of average load 0.332413 LDB: Average compute 0.011341 is 3.4% of average load 0.332413 LDB: TIME 644.939 LOAD: AVG 0.332413 MAX 0.361651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3828.67 MB LDB: TIME 644.941 LOAD: AVG 0.332413 MAX 0.361651 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3828.67 MB LDB: TIME 644.943 LOAD: AVG 0.332413 MAX 0.350634 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3828.67 MB LDB: ============== END OF LOAD BALANCING =============== 644.946 LDB: =============== DONE WITH MIGRATION ================ 644.948 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 -225.369 131.718 -236.526 131.718 -28.8119 214.05 -236.526 214.05 -119.574 GPRESSURE: 67500 -298.884 0.673035 -111.898 95.0681 32.0596 179.513 -429.583 212.045 41.9027 PRESSAVG: 67500 -19.76 78.6124 -43.9189 78.6124 -118.413 27.6613 -43.9189 27.6613 9.61974 GPRESSAVG: 67500 -19.8336 79.1153 -42.2164 78.557 -118.259 27.2674 -44.2069 28.0996 10.5 TIMING: 67500 CPU: 644.556, 0.00938385/step Wall: 644.556, 0.00938386/step, 0.0847154 hours remaining, 3828.667969 MB of memory in use. ENERGY: 67500 1910.7218 10382.1224 6976.2075 104.2086 -81277.5374 453.1565 0.0000 0.0000 24455.0609 -36996.0597 310.7781 -61451.1205 -36816.7722 310.5856 -124.5849 -74.9739 350494.0594 -42.8512 -42.5309 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 88.3467 62.1415 156.508 62.1415 -90.8548 -86.9019 156.508 -86.9019 69.8564 GPRESSURE: 68000 196.174 -112.938 155.584 -3.11421 -4.71195 -144.757 203.453 -154.65 -51.6225 PRESSAVG: 68000 22.5981 -11.735 32.7005 -11.735 71.3362 6.58871 32.7005 6.58871 -6.25088 GPRESSAVG: 68000 22.4304 -13.2015 30.8325 -13.4151 70.2425 6.90583 33.454 7.96409 -5.7448 TIMING: 68000 CPU: 649.366, 0.00962064/step Wall: 649.366, 0.00962064/step, 0.0855168 hours remaining, 3828.667969 MB of memory in use. ENERGY: 68000 1895.6972 10330.7107 6959.0334 100.8084 -81607.1774 770.5158 0.0000 0.0000 24517.2916 -37033.1203 311.5689 -61550.4119 -36824.7910 310.0595 22.4494 46.6133 350211.9853 29.2278 28.9760 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 -308.282 -76.2433 16.5217 -76.2433 657.582 -15.39 16.5217 -15.39 201.793 GPRESSURE: 68500 -209.846 -34.4975 -113.715 -154.811 544.681 -52.0003 -130.87 201.074 193.1 PRESSAVG: 68500 21.0419 39.2118 -3.00906 39.2118 52.563 18.5647 -3.00906 18.5647 -10.9831 GPRESSAVG: 68500 20.2103 38.4547 -3.32171 40.0145 51.8809 18.7202 -3.20081 18.2063 -9.34446 TIMING: 68500 CPU: 654.098, 0.00946475/step Wall: 654.098, 0.00946475/step, 0.0828166 hours remaining, 3828.667969 MB of memory in use. ENERGY: 68500 1877.3341 10455.6690 6978.1665 88.6253 -81155.1617 631.6857 0.0000 0.0000 24069.9779 -37053.7033 305.8844 -61123.6812 -37119.6920 311.1406 183.6975 175.9783 350206.7759 20.8739 20.9156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 659.791 LDB: ============== END OF LOAD BALANCING =============== 659.791 LDB: =============== DONE WITH MIGRATION ================ 659.793 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 660.174 LDB: Largest compute 1994 load 0.053568 is 16.1% of average load 0.332982 LDB: Average compute 0.011360 is 3.4% of average load 0.332982 LDB: TIME 660.176 LOAD: AVG 0.332982 MAX 0.371535 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3828.67 MB LDB: TIME 660.179 LOAD: AVG 0.332982 MAX 0.371535 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3828.67 MB LDB: TIME 660.182 LOAD: AVG 0.332982 MAX 0.351208 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3828.67 MB LDB: ============== END OF LOAD BALANCING =============== 660.185 LDB: =============== DONE WITH MIGRATION ================ 660.187 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 69000 WRITING COORDINATES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 69000 TO 310 KELVIN. PRESSURE: 69000 66.2659 253.437 -599.408 253.437 326.658 36.7882 -599.408 36.7882 502.832 GPRESSURE: 69000 77.9375 424.232 -518.304 301.346 390.649 3.82649 -711.065 48.4493 457.262 PRESSAVG: 69000 -81.6832 54.8872 29.2561 54.8872 132.376 19.9193 29.2561 19.9193 10.9638 GPRESSAVG: 69000 -83.7065 54.9788 29.7927 54.0419 131.877 19.6729 30.7649 18.8579 12.4277 TIMING: 69000 CPU: 659.003, 0.00980863/step Wall: 659.003, 0.00980863/step, 0.0844632 hours remaining, 3828.667969 MB of memory in use. ENERGY: 69000 1897.2714 10297.9412 6936.8034 83.9600 -81445.6881 754.1265 0.0000 0.0000 24282.6142 -37192.9713 308.5866 -61475.5856 -37060.8431 310.7196 298.5851 308.6163 350118.1500 20.5521 20.1995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 69500 TO 310 KELVIN. PRESSURE: 69500 297.132 47.2569 138.263 47.2569 -35.3652 449.019 138.263 449.019 94.9245 GPRESSURE: 69500 418.259 40.7016 172.652 28.6123 -103.646 431.032 77.907 430.103 110.371 PRESSAVG: 69500 -51.4816 15.2385 1.6474 15.2385 92.6606 3.82431 1.6474 3.82431 2.65557 GPRESSAVG: 69500 -53.6719 14.6814 -0.214724 18.4489 92.2642 1.78794 2.83011 2.58557 2.07784 TIMING: 69500 CPU: 663.731, 0.00945658/step Wall: 663.731, 0.00945658/step, 0.0801182 hours remaining, 3828.667969 MB of memory in use. ENERGY: 69500 1881.4809 10441.5134 6921.0090 79.7985 -81423.8911 634.9361 0.0000 0.0000 24365.7741 -37099.3791 309.6434 -61465.1532 -36928.1094 309.7986 118.8972 141.6612 351112.5820 14.6115 13.5567 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 -356.384 283.359 -389.937 283.359 -344.916 -425.7 -389.937 -425.7 -606.846 GPRESSURE: 70000 -401.371 149.12 -485.367 348.245 -226.294 -384.735 -310.307 -392.546 -531.161 PRESSAVG: 70000 -87.509 36.0447 5.76449 36.0447 -47.7575 -16.2284 5.76449 -16.2284 -1.28141 GPRESSAVG: 70000 -87.7156 35.7981 5.28455 37.2224 -48.4491 -15.7885 5.3964 -15.3713 -2.5607 TIMING: 70000 CPU: 668.431, 0.00940086/step Wall: 668.431, 0.00940086/step, 0.0783405 hours remaining, 3828.667969 MB of memory 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 1951.1360 10524.6029 6964.3815 86.5565 -81228.0015 363.6126 0.0000 0.0000 24355.0613 -36982.6507 309.5073 -61337.7120 -36749.6549 309.8814 -436.0488 -386.2753 349293.9120 -45.5160 -46.2418 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 326.739 13.5868 -24.1815 13.5868 -56.4235 273.44 -24.1815 273.44 -243.753 GPRESSURE: 70500 479.623 175.189 -114.328 79.7086 -61.6843 248.112 4.33463 146.712 -218.515 PRESSAVG: 70500 -21.1495 -0.00744698 50.025 -0.00744693 61.9038 -5.47337 50.025 -5.47337 29.9295 GPRESSAVG: 70500 -20.4742 -1.27052 51.6734 1.82685 60.7996 -6.88382 48.7276 -4.65786 28.505 TIMING: 70500 CPU: 673.514, 0.0101643/step Wall: 673.514, 0.0101643/step, 0.0832906 hours remaining, 3828.667969 MB of memory in use. ENERGY: 70500 1897.2471 10397.0126 6923.0555 82.1914 -81291.0933 531.7521 0.0000 0.0000 24458.7835 -37001.0511 310.8254 -61459.8346 -36840.7227 311.4532 8.8542 66.4746 350176.4240 23.5613 22.9435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 675.42 LDB: ============== END OF LOAD BALANCING =============== 675.42 LDB: =============== DONE WITH MIGRATION ================ 675.422 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 675.799 LDB: Largest compute 1840 load 0.059210 is 17.8% of average load 0.332527 LDB: Average compute 0.011350 is 3.4% of average load 0.332527 LDB: TIME 675.802 LOAD: AVG 0.332527 MAX 0.360106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3828.67 MB LDB: TIME 675.804 LOAD: AVG 0.332527 MAX 0.360106 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3828.67 MB LDB: TIME 675.807 LOAD: AVG 0.332527 MAX 0.350765 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3828.67 MB LDB: ============== END OF LOAD BALANCING =============== 675.81 LDB: =============== DONE WITH MIGRATION ================ 675.811 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 71000 TO 310 KELVIN. PRESSURE: 71000 -696.166 30.4717 -230.891 30.4717 237.16 199.485 -230.891 199.485 263.147 GPRESSURE: 71000 -500.094 120.754 -169.729 74.8725 186.157 135.521 -191.555 114.117 79.9944 PRESSAVG: 71000 66.4685 9.13831 -41.3417 9.13831 127.539 15.16 -41.3417 15.16 15.329 GPRESSAVG: 71000 66.7466 8.5505 -42.1 10.7752 128.67 16.5206 -42.5618 14.8743 14.5523 TIMING: 71000 CPU: 678.216, 0.00940385/step Wall: 678.216, 0.00940385/step, 0.0757532 hours remaining, 3834.667969 MB of memory in use. ENERGY: 71000 1951.0276 10340.1475 6953.6641 98.0937 -81135.1402 445.6634 0.0000 0.0000 24354.2857 -36992.2583 309.4974 -61346.5440 -36807.1295 310.1585 -65.2865 -77.9810 349815.1622 69.7789 69.9897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 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 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 114.608 280.217 -11.4666 280.217 230.294 -125.993 -11.4666 -125.993 -206.448 GPRESSURE: 71500 144.656 322.846 -29.0498 218.765 181.492 6.23465 13.6197 -145.423 -60.0274 PRESSAVG: 71500 111.862 65.6002 -12.7315 65.6002 -19.0143 1.85891 -12.7315 1.85891 -3.99594 GPRESSAVG: 71500 112.231 65.7847 -11.7493 66.8463 -19.2994 3.22333 -15.7952 2.44965 -3.22706 TIMING: 71500 CPU: 682.991, 0.00955026/step Wall: 682.991, 0.00955026/step, 0.0756062 hours remaining, 3834.667969 MB of memory in use. ENERGY: 71500 1874.0808 10481.3896 6934.1746 105.9061 -81316.9246 700.2396 0.0000 0.0000 24369.9443 -36851.1897 309.6964 -61221.1340 -36652.9201 310.4685 46.1513 88.7068 350503.4280 29.6171 29.9016 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 249.736 -341.467 -175.787 -341.467 -73.6497 331.153 -175.787 331.153 -88.7117 GPRESSURE: 72000 203.808 -229.714 -151.385 -246.535 -19.5652 283.465 -407.864 407.78 -87.438 PRESSAVG: 72000 126.906 39.7504 32.6177 39.7504 23.9105 40.1986 32.6177 40.1986 0.669752 GPRESSAVG: 72000 124.992 41.3015 35.7101 38.4832 24.8417 40.196 31.3852 40.4233 1.30728 TIMING: 72000 CPU: 687.676, 0.00937058/step Wall: 687.676, 0.00937058/step, 0.0728823 hours remaining, 3834.667969 MB of memory in use. ENERGY: 72000 1939.6482 10569.6054 6917.5661 92.8339 -81287.2534 508.9164 0.0000 0.0000 24532.4828 -36726.2006 311.7620 -61258.6834 -36487.4714 310.5989 29.1248 32.2684 349989.7440 50.4955 50.3804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 690.514 LDB: ============== END OF LOAD BALANCING =============== 690.514 LDB: =============== DONE WITH MIGRATION ================ 690.515 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 690.888 LDB: Largest compute 3338 load 0.053046 is 16.0% of average load 0.331183 LDB: Average compute 0.011329 is 3.4% of average load 0.331183 LDB: TIME 690.891 LOAD: AVG 0.331183 MAX 0.357331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3834.67 MB LDB: TIME 690.893 LOAD: AVG 0.331183 MAX 0.357331 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3834.67 MB LDB: TIME 690.895 LOAD: AVG 0.331183 MAX 0.349157 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3834.67 MB LDB: ============== END OF LOAD BALANCING =============== 690.898 LDB: =============== DONE WITH MIGRATION ================ 690.9 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 -49.341 266.898 -240.926 266.898 226.138 4.10733 -240.926 4.10734 -339.365 GPRESSURE: 72500 35.0486 380.997 -46.9358 150.299 250.152 -45.1327 -298.718 173.47 -356.629 PRESSAVG: 72500 70.7729 13.2526 15.2141 13.2526 9.89796 -2.62792 15.2141 -2.62792 -3.72337 GPRESSAVG: 72500 69.7161 13.5079 16.8678 14.8976 11.729 -3.00351 16.8257 -4.22705 -4.86676 TIMING: 72500 CPU: 692.464, 0.00957569/step Wall: 692.464, 0.0095757/step, 0.0731477 hours remaining, 3834.667969 MB of memory in use. ENERGY: 72500 1916.4312 10573.8241 6906.5046 86.5552 -81207.7754 431.6303 0.0000 0.0000 24472.2501 -36820.5799 310.9965 -61292.8299 -36606.1716 311.4117 -54.1891 -23.8095 350322.1480 25.6491 25.5261 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 148.917 91.0912 -30.4458 91.0912 47.7586 -79.0031 -30.4458 -79.0031 520.081 GPRESSURE: 73000 93.6408 53.7065 -159.357 28.5613 102.841 -85.9768 -37.7432 -312.028 577.795 PRESSAVG: 73000 -14.6017 14.0272 3.76667 14.0272 10.1861 -33.1657 3.76667 -33.1657 12.3124 GPRESSAVG: 73000 -14.0422 15.2828 2.44563 12.3258 10.3228 -33.867 5.37748 -31.8507 11.4229 TIMING: 73000 CPU: 697.181, 0.00943424/step Wall: 697.181, 0.00943424/step, 0.0707568 hours remaining, 3834.667969 MB of memory in use. ENERGY: 73000 1922.1947 10649.6474 6906.8032 88.1759 -81725.4677 974.4185 0.0000 0.0000 24420.3596 -36763.8685 310.3371 -61184.2280 -36554.2687 311.2745 238.9187 258.0923 350749.1226 2.6323 2.5679 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 -168.768 150.555 0.964508 150.555 -249.023 75.607 0.964508 75.607 -584.085 GPRESSURE: 73500 -146.115 87.0523 57.8358 -56.4155 -266.735 122.966 3.88971 -142.734 -514.472 PRESSAVG: 73500 1.28937 -38.9224 11.666 -38.9224 11.8714 -19.3179 11.666 -19.3179 -16.1833 GPRESSAVG: 73500 1.34037 -39.0444 10.6018 -40.6247 12.396 -19.2078 11.7499 -18.7302 -15.1385 TIMING: 73500 CPU: 701.888, 0.00941406/step Wall: 701.888, 0.00941406/step, 0.069298 hours remaining, 3834.667969 MB of memory in use. ENERGY: 73500 1887.9626 10528.8946 6908.1182 87.0739 -81323.5746 546.7942 0.0000 0.0000 24321.1741 -37043.5571 309.0766 -61364.7312 -36820.4714 311.1104 -333.9585 -309.1073 352569.8900 -1.0075 -0.4674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 705.667 LDB: ============== END OF LOAD BALANCING =============== 705.667 LDB: =============== DONE WITH MIGRATION ================ 705.668 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 706.044 LDB: Largest compute 1994 load 0.057250 is 17.3% of average load 0.330898 LDB: Average compute 0.011301 is 3.4% of average load 0.330898 LDB: TIME 706.047 LOAD: AVG 0.330898 MAX 0.369279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3834.67 MB LDB: TIME 706.049 LOAD: AVG 0.330898 MAX 0.369279 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3834.67 MB LDB: TIME 706.051 LOAD: AVG 0.330898 MAX 0.348936 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3834.67 MB LDB: ============== END OF LOAD BALANCING =============== 706.054 LDB: =============== DONE WITH MIGRATION ================ 706.056 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 -243.818 -15.8636 -65.922 -15.8636 -681.721 -497.868 -65.922 -497.868 -307.747 GPRESSURE: 74000 -243.397 82.8875 -70.5469 -109.363 -524.428 -611.438 -109.567 -250.448 -360.991 PRESSAVG: 74000 -30.4533 -27.5355 19.9137 -27.5355 -27.1363 37.1744 19.9137 37.1744 17.1163 GPRESSAVG: 74000 -31.0985 -27.0277 19.5392 -29.3123 -26.0932 37.926 18.5395 37.8383 15.1838 TIMING: 74000 CPU: 706.704, 0.00963216/step Wall: 706.704, 0.00963216/step, 0.0695656 hours remaining, 3834.667969 MB of memory in use. ENERGY: 74000 1947.5993 10368.6899 6921.1165 96.6166 -81276.0092 482.9740 0.0000 0.0000 24399.6389 -37059.3739 310.0738 -61459.0128 -36847.7576 309.6969 -411.0952 -376.2722 351598.0565 -13.4911 -14.0026 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 112.536 -66.359 -200.163 -66.359 60.3127 92.8239 -200.163 92.8239 68.0054 GPRESSURE: 74500 57.1739 -29.8136 -134.287 -40.8206 144.226 188.946 38.6818 169.458 92.5821 PRESSAVG: 74500 65.1074 -14.873 28.5801 -14.873 49.5402 -18.1831 28.5801 -18.1831 -4.72482 GPRESSAVG: 74500 63.9244 -14.4158 29.8677 -12.8036 49.2402 -17.9356 27.6933 -15.727 -4.9116 TIMING: 74500 CPU: 711.393, 0.00937817/step Wall: 711.393, 0.00937817/step, 0.0664287 hours remaining, 3834.667969 MB of memory in use. ENERGY: 74500 1880.1923 10504.7665 6901.6194 96.0001 -81674.2683 727.2994 0.0000 0.0000 24499.8297 -37064.5609 311.3470 -61564.3906 -36916.6052 311.2097 80.2846 97.9941 350333.5965 36.6409 36.0843 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 204.777 -58.1629 -169.917 -58.1629 -228.432 -125.308 -169.917 -125.308 615.998 GPRESSURE: 75000 294.319 48.3731 -50.9331 -5.17296 -140.412 -93.3696 -262.629 -105.675 458.478 PRESSAVG: 75000 31.4628 22.4132 -25.4458 22.4132 102.761 -29.2081 -25.4458 -29.2081 11.3388 GPRESSAVG: 75000 31.2585 22.1966 -24.6656 23.4649 103.338 -29.5972 -25.2265 -28.3518 11.3285 TIMING: 75000 CPU: 716.231, 0.00967515/step Wall: 716.231, 0.00967516/step, 0.0671886 hours remaining, 3834.667969 MB of memory 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 1902.7947 10334.6175 6921.0952 86.8923 -81508.8218 587.0764 0.0000 0.0000 24550.6979 -37125.6479 311.9935 -61676.3458 -36853.4125 309.7901 197.4477 204.1286 348861.9666 48.5210 48.6418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 720.96 LDB: ============== END OF LOAD BALANCING =============== 720.961 LDB: =============== DONE WITH MIGRATION ================ 720.962 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 721.337 LDB: Largest compute 3338 load 0.055697 is 16.8% of average load 0.331713 LDB: Average compute 0.011337 is 3.4% of average load 0.331713 LDB: TIME 721.34 LOAD: AVG 0.331713 MAX 0.360893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3834.67 MB LDB: TIME 721.342 LOAD: AVG 0.331713 MAX 0.360893 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3834.67 MB LDB: TIME 721.346 LOAD: AVG 0.331713 MAX 0.34992 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3834.67 MB LDB: ============== END OF LOAD BALANCING =============== 721.348 LDB: =============== DONE WITH MIGRATION ================ 721.351 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 -96.2782 -257.528 -391.564 -257.528 325.128 34.4689 -391.564 34.4689 -491.808 GPRESSURE: 75500 14.2155 -254.708 -178.301 -292.152 146.866 85.0625 -310.831 27.7848 -343.038 PRESSAVG: 75500 63.9719 60.3056 -31.456 60.3056 -9.76213 -65.2308 -31.456 -65.2308 5.32006 GPRESSAVG: 75500 64.2849 59.1272 -31.1585 60.6404 -10.5875 -63.7429 -31.9368 -65.9746 6.38898 TIMING: 75500 CPU: 720.953, 0.00944481/step Wall: 720.953, 0.00944481/step, 0.0642772 hours remaining, 3834.667969 MB of memory in use. ENERGY: 75500 1896.1367 10527.5970 6858.6625 95.4366 -81555.9267 753.8477 0.0000 0.0000 24593.7155 -36830.5306 312.5401 -61424.2461 -36601.4050 310.7869 -87.6528 -60.6523 350297.5609 19.8433 20.0288 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 -63.6361 122.236 50.2802 122.236 87.4787 -184.776 50.2802 -184.776 -249.181 GPRESSURE: 76000 -70.7293 35.1406 -13.8697 234.06 122.27 -302.486 81.3731 -69.6806 -195.721 PRESSAVG: 76000 32.0999 -6.71384 -2.56759 -6.71384 84.2802 12.2954 -2.56759 12.2954 -7.8219 GPRESSAVG: 76000 31.4937 -7.59973 -3.80919 -6.26497 83.8061 12.1038 -1.61056 9.4726 -11.0906 TIMING: 76000 CPU: 725.938, 0.0099694/step Wall: 725.938, 0.0099694/step, 0.0664627 hours remaining, 3834.667969 MB of memory in use. ENERGY: 76000 1934.3068 10431.6789 6922.7885 100.7566 -81393.4882 710.3522 0.0000 0.0000 24546.1485 -36747.4568 311.9356 -61293.6053 -36432.6088 311.0573 -75.1128 -48.0598 350100.0973 36.1861 34.7364 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 496.407 -145.251 157.618 -145.251 -147.683 -51.8094 157.618 -51.8094 -180.026 GPRESSURE: 76500 419.701 -47.2005 186.829 -32.0423 -109.966 -53.0523 -6.34469 -27.2642 -119.344 PRESSAVG: 76500 24.8829 -5.056 -57.9622 -5.056 112.409 5.16544 -57.9622 5.16544 9.83496 GPRESSAVG: 76500 25.3628 -5.4073 -57.11 -4.82676 113.255 7.1131 -59.7361 3.13327 9.24171 TIMING: 76500 CPU: 730.673, 0.00947088/step Wall: 730.673, 0.00947088/step, 0.0618238 hours remaining, 3834.667969 MB of memory in use. ENERGY: 76500 1855.3924 10505.7614 6875.2011 97.5219 -81596.5147 654.9702 0.0000 0.0000 24343.2335 -37264.4342 309.3570 -61607.6677 -37246.9007 311.5090 56.2327 63.4638 350586.1500 49.0423 49.2863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 736.332 LDB: ============== END OF LOAD BALANCING =============== 736.332 LDB: =============== DONE WITH MIGRATION ================ 736.334 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 736.711 LDB: Largest compute 3338 load 0.051836 is 15.7% of average load 0.330905 LDB: Average compute 0.011332 is 3.4% of average load 0.330905 LDB: TIME 736.715 LOAD: AVG 0.330905 MAX 0.3592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3834.67 MB LDB: TIME 736.717 LOAD: AVG 0.330905 MAX 0.3592 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3834.67 MB LDB: TIME 736.721 LOAD: AVG 0.330905 MAX 0.349032 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3834.67 MB LDB: ============== END OF LOAD BALANCING =============== 736.724 LDB: =============== DONE WITH MIGRATION ================ 736.726 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 -329.301 -67.6077 40.5177 -67.6077 317.321 -1.51712 40.5177 -1.51712 -510.106 GPRESSURE: 77000 -148.421 -108.545 59.9314 -99.4971 239.285 -190.226 83.2727 -34.8351 -474.097 PRESSAVG: 77000 46.5736 -37.0843 8.15055 -37.0843 101.416 49.4539 8.15055 49.4539 6.0836 GPRESSAVG: 77000 47.9006 -33.6203 7.04725 -39.7459 101.286 48.6409 10.4685 49.5375 4.81478 TIMING: 77000 CPU: 735.398, 0.00945039/step Wall: 735.398, 0.00945039/step, 0.0603775 hours remaining, 3834.667969 MB of memory in use. ENERGY: 77000 1901.9901 10480.7874 6888.5455 97.3927 -81537.5466 720.8757 0.0000 0.0000 24428.7125 -37019.2427 310.4433 -61447.9552 -36854.8803 310.5963 -174.0287 -127.7442 351385.5670 51.3576 51.3338 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 360.105 -178.074 -1.44999 -178.074 248.389 -34.5882 -1.44999 -34.5882 961.553 GPRESSURE: 77500 432.93 -199.31 40.4182 -136.55 296.36 17.611 83.6493 -70.0981 816.661 PRESSAVG: 77500 80.8852 12.2852 45.9979 12.2852 107.893 -10.5597 45.9979 -10.5597 -3.09898 GPRESSAVG: 77500 80.0549 11.5975 45.7433 12.8621 109.393 -11.6129 44.8974 -9.15132 -3.25083 TIMING: 77500 CPU: 740.258, 0.00971882/step Wall: 740.258, 0.00971882/step, 0.0607426 hours remaining, 3834.667969 MB of memory in use. ENERGY: 77500 1918.3980 10331.3832 6903.8442 90.3288 -81506.9895 820.6439 0.0000 0.0000 24150.8594 -37291.5320 306.9123 -61442.3914 -37226.6305 310.4785 523.3489 515.3170 349462.7384 61.8932 62.0657 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 409.879 -13.5188 342.635 -13.5188 518.521 -104.532 342.635 -104.532 509.931 GPRESSURE: 78000 430.14 -118.164 271.967 108.906 593.112 -244.541 222.562 127.626 505.685 PRESSAVG: 78000 74.429 -3.00555 -0.725135 -3.00555 81.1764 3.22751 -0.725135 3.22751 23.8185 GPRESSAVG: 78000 73.5118 -3.33448 -2.47345 -2.28795 81.8529 2.53773 -0.989821 3.28888 22.9195 TIMING: 78000 CPU: 744.974, 0.00943301/step Wall: 744.974, 0.00943301/step, 0.0576462 hours remaining, 3834.667969 MB of memory in use. ENERGY: 78000 1874.8759 10479.2462 6906.5536 88.7324 -81691.7862 689.4951 0.0000 0.0000 24461.0178 -37191.8652 310.8538 -61652.8830 -37005.7284 308.9817 479.4434 509.6456 349500.9990 59.8079 59.4281 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 -350.198 93.848 38.8519 93.848 1.77208 47.0952 38.8519 47.0952 -63.7621 GPRESSURE: 78500 -158.7 85.7665 -132.87 94.9416 -65.668 83.3916 43.579 293.012 -82.5555 PRESSAVG: 78500 80.3942 -6.92511 0.25425 -6.92511 20.3428 -0.644444 0.25425 -0.644444 -0.278155 GPRESSAVG: 78500 78.8595 -6.57997 -0.563861 -7.22165 21.796 1.29551 0.649279 0.199941 -0.317967 TIMING: 78500 CPU: 749.835, 0.00972231/step Wall: 749.835, 0.00972231/step, 0.0580638 hours remaining, 3834.667969 MB of memory in use. ENERGY: 78500 1858.7090 10440.9253 6943.3039 91.3207 -81451.1245 656.6585 0.0000 0.0000 24329.6019 -37130.6051 309.1837 -61460.2071 -37027.0667 309.9192 -137.3961 -102.3077 350711.7675 33.4863 33.4458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 751.744 LDB: ============== END OF LOAD BALANCING =============== 751.744 LDB: =============== DONE WITH MIGRATION ================ 751.745 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 752.126 LDB: Largest compute 1840 load 0.051966 is 15.7% of average load 0.331700 LDB: Average compute 0.011361 is 3.4% of average load 0.331700 LDB: TIME 752.129 LOAD: AVG 0.3317 MAX 0.363267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3834.67 MB LDB: TIME 752.131 LOAD: AVG 0.3317 MAX 0.363267 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3834.67 MB LDB: TIME 752.135 LOAD: AVG 0.3317 MAX 0.349854 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3834.67 MB LDB: ============== END OF LOAD BALANCING =============== 752.137 LDB: =============== DONE WITH MIGRATION ================ 752.139 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 156.576 -232.118 -15.4253 -232.118 31.4664 -336.792 -15.4253 -336.792 406.037 GPRESSURE: 79000 180.885 -309.886 97.8632 -74.7743 140.026 -275.299 88.3159 -321.905 358.45 PRESSAVG: 79000 40.2985 -9.76807 32.3528 -9.76807 106.281 -25.4538 32.3528 -25.4538 2.92997 GPRESSAVG: 79000 40.1988 -10.8594 31.3556 -8.96406 106.86 -25.8726 32.9668 -24.2409 3.671 TIMING: 79000 CPU: 754.576, 0.00948039/step Wall: 754.576, 0.0094804/step, 0.0553023 hours remaining, 3834.667969 MB of memory in use. ENERGY: 79000 1902.8544 10412.7977 6894.6510 87.7950 -81353.1698 587.6587 0.0000 0.0000 24690.7176 -36776.6955 313.7729 -61467.4131 -36494.1640 309.6534 198.0263 226.4536 349680.9742 49.8365 50.2434 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 251.61 -112.28 -39.6826 -112.28 3.71651 -102.296 -39.6826 -102.296 -18.899 GPRESSURE: 79500 316.714 -141.834 40.5266 -44.7596 85.8513 -41.9232 -0.350636 -17.5466 -120.496 PRESSAVG: 79500 30.9927 6.75514 -12.762 6.75514 70.2356 -7.44225 -12.762 -7.44225 -3.78127 GPRESSAVG: 79500 31.307 5.50989 -13.4752 7.39878 71.4381 -8.09928 -12.2317 -7.72352 -3.80667 TIMING: 79500 CPU: 759.286, 0.00942145/step Wall: 759.286, 0.00942145/step, 0.0536499 hours remaining, 3834.667969 MB of memory in use. ENERGY: 79500 1954.0961 10452.8265 6905.7928 89.8236 -81237.2745 627.0450 0.0000 0.0000 24480.9645 -36726.7260 311.1073 -61207.6906 -36568.1875 311.1225 78.8092 94.0231 350129.7869 32.4823 32.9795 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 600.287 -153.088 149.582 -153.088 -255.283 39.3109 149.582 39.3109 409.719 GPRESSURE: 80000 378.507 -242.064 223.593 -228.096 -138.676 -21.2219 136.547 141.488 497.371 PRESSAVG: 80000 125.379 -10.1302 28.9309 -10.1302 108.921 -45.8871 28.9309 -45.8871 -13.2604 GPRESSAVG: 80000 123.751 -9.06313 27.9731 -10.3117 110.618 -44.9991 30.3613 -45.1234 -12.4732 TIMING: 80000 CPU: 764.027, 0.00948173/step Wall: 764.027, 0.00948173/step, 0.0526763 hours remaining, 3840.667969 MB of memory 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 1935.4302 10444.7488 6898.6754 100.1875 -81401.0456 701.6684 0.0000 0.0000 24385.9058 -36934.4296 309.8993 -61320.3353 -36794.9343 311.3638 251.5742 245.7338 350372.5117 73.6800 73.9654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 766.875 LDB: ============== END OF LOAD BALANCING =============== 766.875 LDB: =============== DONE WITH MIGRATION ================ 766.877 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 767.258 LDB: Largest compute 3353 load 0.053284 is 16.0% of average load 0.332329 LDB: Average compute 0.011367 is 3.4% of average load 0.332329 LDB: TIME 767.26 LOAD: AVG 0.332329 MAX 0.365624 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3840.67 MB LDB: TIME 767.263 LOAD: AVG 0.332329 MAX 0.365624 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3840.67 MB LDB: TIME 767.267 LOAD: AVG 0.332329 MAX 0.350458 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3840.67 MB LDB: ============== END OF LOAD BALANCING =============== 767.269 LDB: =============== DONE WITH MIGRATION ================ 767.271 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 -174.048 -292.51 -151.239 -292.51 157.039 -5.92797 -151.239 -5.92797 68.7963 GPRESSURE: 80500 -113.069 -79.3787 -256.447 -157.635 93.7317 78.7553 -59.9079 25.8296 116.272 PRESSAVG: 80500 50.9351 -48.0489 -31.3174 -48.0489 44.8385 29.7894 -31.3174 29.7894 11.5821 GPRESSAVG: 80500 53.3416 -47.7716 -31.7649 -46.4134 44.8868 30.5103 -30.5517 28.1651 11.4961 TIMING: 80500 CPU: 768.75, 0.00944478/step Wall: 768.75, 0.00944478/step, 0.0511592 hours remaining, 3840.667969 MB of memory in use. ENERGY: 80500 1911.1377 10379.1512 6901.8840 94.5331 -81585.5720 848.2216 0.0000 0.0000 24290.7261 -37159.9184 308.6897 -61450.6446 -37121.5579 310.7024 17.2625 32.3114 350847.1845 35.7852 36.5748 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 -26.3938 105.83 218.02 105.83 -546.117 -137.803 218.02 -137.803 -153.548 GPRESSURE: 81000 6.14671 143.786 163.016 134.737 -521.088 -52.04 310.418 260.455 -184.746 PRESSAVG: 81000 75.2887 -29.7634 21.597 -29.7634 78.7721 -5.86447 21.597 -5.86447 -10.7346 GPRESSAVG: 81000 73.7855 -30.3951 21.5079 -30.4011 80.2104 -4.64017 20.2089 -2.90703 -10.7448 TIMING: 81000 CPU: 773.481, 0.00946219/step Wall: 773.481, 0.00946219/step, 0.0499393 hours remaining, 3840.667969 MB of memory in use. ENERGY: 81000 1884.9107 10454.6029 6940.0774 80.6466 -81299.6778 440.2493 0.0000 0.0000 24360.1140 -37139.0769 309.5715 -61499.1909 -36951.3587 309.3823 -242.0197 -233.2290 350816.2518 47.7754 47.7503 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 -261.829 -202.139 276.244 -202.139 42.9131 81.5938 276.244 81.5938 -777.655 GPRESSURE: 81500 -83.7763 -34.0195 400.602 -376.991 25.5852 91.5977 357.032 -240.125 -813.339 PRESSAVG: 81500 59.1672 -7.03008 -11.5186 -7.03008 36.6328 53.5752 -11.5186 53.5752 5.31903 GPRESSAVG: 81500 58.3395 -5.57183 -10.3643 -8.25023 37.2551 55.9364 -10.5119 52.167 4.44813 TIMING: 81500 CPU: 778.285, 0.00960867/step Wall: 778.285, 0.00960867/step, 0.0493779 hours remaining, 3840.667969 MB of memory in use. ENERGY: 81500 1862.9658 10514.0615 7006.2264 100.2721 -81311.2133 345.2867 0.0000 0.0000 24529.6908 -36952.7101 311.7265 -61482.4008 -36686.9051 309.6846 -332.1905 -290.5099 349867.5728 33.7063 33.3476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 782.074 LDB: ============== END OF LOAD BALANCING =============== 782.074 LDB: =============== DONE WITH MIGRATION ================ 782.075 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 782.451 LDB: Largest compute 1994 load 0.052469 is 15.8% of average load 0.332118 LDB: Average compute 0.011341 is 3.4% of average load 0.332118 LDB: TIME 782.454 LOAD: AVG 0.332118 MAX 0.36069 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3840.67 MB LDB: TIME 782.457 LOAD: AVG 0.332118 MAX 0.36069 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3840.67 MB LDB: TIME 782.46 LOAD: AVG 0.332118 MAX 0.349891 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3840.67 MB LDB: ============== END OF LOAD BALANCING =============== 782.463 LDB: =============== DONE WITH MIGRATION ================ 782.465 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 277.674 75.9564 60.0937 75.9564 -11.3617 266.947 60.0937 266.947 -946.535 GPRESSURE: 82000 196.88 -58.3028 185.63 12.1868 -32.5108 210.334 -24.45 251.347 -746.621 PRESSAVG: 82000 -24.2314 -21.4119 -17.9256 -21.4119 10.112 10.6978 -17.9256 10.6978 1.59722 GPRESSAVG: 82000 -24.3364 -23.4468 -17.2549 -21.0106 10.6474 9.03719 -17.9611 12.4543 2.89774 TIMING: 82000 CPU: 783.023, 0.00947675/step Wall: 783.023, 0.00947676/step, 0.0473838 hours remaining, 3840.667969 MB of memory in use. ENERGY: 82000 1950.2176 10617.5067 6946.5162 79.6525 -81511.4665 505.8774 0.0000 0.0000 24249.5152 -37162.1809 308.1660 -61411.6961 -37113.4187 311.0495 -226.7409 -194.0838 350874.5751 -4.1740 -3.5971 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 365.006 141.082 -52.0995 141.082 28.724 -125.618 -52.0995 -125.618 -81.7933 GPRESSURE: 82500 324.826 195.925 -239.764 225.673 -79.9206 -41.8661 28.5834 -151.259 103.493 PRESSAVG: 82500 67.2323 19.306 -73.3796 19.306 67.6913 -18.1164 -73.3796 -18.1164 14.1707 GPRESSAVG: 82500 68.1208 17.5935 -72.2656 18.809 67.277 -18.2262 -69.2365 -17.8227 11.0658 TIMING: 82500 CPU: 787.923, 0.00979947/step Wall: 787.923, 0.00979947/step, 0.0476363 hours remaining, 3840.667969 MB of memory in use. ENERGY: 82500 1883.4049 10498.4069 6899.5949 86.6116 -81386.0131 635.2894 0.0000 0.0000 24470.2765 -36912.4289 310.9715 -61382.7054 -36708.5509 309.7334 103.9790 116.1330 349553.6117 49.6981 48.8212 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 -88.6376 -433.338 80.5367 -433.338 315.725 181.238 80.5367 181.238 900.02 GPRESSURE: 83000 79.6742 -445.054 66.9449 -462.713 290.233 169.735 154.828 53.5486 857.525 PRESSAVG: 83000 -14.313 -1.99611 -44.322 -1.99611 61.9951 -0.963124 -44.322 -0.963124 7.10853 GPRESSAVG: 83000 -15.4297 -0.0103822 -43.2709 -3.41469 63.9962 -0.514705 -43.4091 -1.21376 5.32019 TIMING: 83000 CPU: 792.636, 0.00942533/step Wall: 792.636, 0.00942533/step, 0.0445085 hours remaining, 3840.667969 MB of memory in use. ENERGY: 83000 1933.8565 10462.5735 6929.0199 88.0936 -81693.2187 730.8756 0.0000 0.0000 24226.5071 -37322.2924 307.8736 -61548.7995 -37228.7010 309.9013 375.7024 409.1441 349263.7430 18.2635 17.9623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 797.364 LDB: ============== END OF LOAD BALANCING =============== 797.364 LDB: =============== DONE WITH MIGRATION ================ 797.365 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 797.746 LDB: Largest compute 3338 load 0.054278 is 16.4% of average load 0.331843 LDB: Average compute 0.011323 is 3.4% of average load 0.331843 LDB: TIME 797.75 LOAD: AVG 0.331843 MAX 0.365321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3840.67 MB LDB: TIME 797.751 LOAD: AVG 0.331843 MAX 0.365321 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3840.67 MB LDB: TIME 797.755 LOAD: AVG 0.331843 MAX 0.349928 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3840.67 MB LDB: ============== END OF LOAD BALANCING =============== 797.758 LDB: =============== DONE WITH MIGRATION ================ 797.759 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 418.988 -164.441 -128.243 -164.441 246.445 210.943 -128.243 210.943 516.835 GPRESSURE: 83500 392.962 -124.336 -142.405 -141.346 300.543 313.942 -186.807 208.588 558.744 PRESSAVG: 83500 -22.143 34.6339 -37.631 34.6339 66.5897 -24.8607 -37.631 -24.8607 -0.773315 GPRESSAVG: 83500 -23.9608 34.9439 -36.6854 36.1162 66.3364 -24.6051 -38.8064 -24.1908 0.51244 TIMING: 83500 CPU: 797.374, 0.00947687/step Wall: 797.374, 0.00947687/step, 0.0434357 hours remaining, 3840.667969 MB of memory in use. ENERGY: 83500 1898.7566 10195.2472 6908.2878 86.0033 -81415.1258 666.1024 0.0000 0.0000 24321.7891 -37338.9394 309.0845 -61660.7284 -37166.4550 307.9287 394.0894 417.4163 349814.2694 14.5578 14.2960 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 -207.748 -242.516 -243.167 -242.516 229.888 -5.83909 -243.167 -5.83909 122.749 GPRESSURE: 84000 -25.7791 -357.908 -344.477 -190.149 194.767 -169.269 -247.117 -62.4168 13.8868 PRESSAVG: 84000 -7.15096 30.7222 13.2152 30.7222 101.368 -11.0191 13.2152 -11.0191 -5.5546 GPRESSAVG: 84000 -7.65336 28.8235 14.7455 32.0741 101.491 -12.4775 11.6936 -8.3622 -4.38261 TIMING: 84000 CPU: 802.083, 0.00941824/step Wall: 802.083, 0.00941824/step, 0.0418588 hours remaining, 3840.667969 MB of memory in use. ENERGY: 84000 1895.9886 10362.5712 6911.9353 100.6477 -81647.9109 700.2758 0.0000 0.0000 24333.0694 -37343.4229 309.2278 -61676.4923 -37228.0519 308.1127 48.2963 60.9581 350561.6485 29.5540 29.8183 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 157.632 126.565 -408.525 126.565 550.166 100.765 -408.525 100.765 -321.889 GPRESSURE: 84500 206.361 -7.5931 -152.463 18.1844 611.635 154.203 -354.361 -27.813 -315.662 PRESSAVG: 84500 96.3885 -36.4454 57.742 -36.4454 66.1904 13.586 57.742 13.586 -4.42455 GPRESSAVG: 84500 96.3677 -39.801 57.7066 -36.8295 65.8638 9.97034 59.3972 13.4384 -4.86133 TIMING: 84500 CPU: 806.785, 0.00940295/step Wall: 806.785, 0.00940295/step, 0.0404849 hours remaining, 3840.667969 MB of memory in use. ENERGY: 84500 1910.5970 10491.6317 6857.0380 96.8597 -81485.2882 644.8289 0.0000 0.0000 24494.4435 -36989.8894 311.2786 -61484.3329 -36712.6380 309.0348 128.6363 167.4447 349381.5913 52.7181 52.4567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 812.454 LDB: ============== END OF LOAD BALANCING =============== 812.454 LDB: =============== DONE WITH MIGRATION ================ 812.455 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 812.831 LDB: Largest compute 1994 load 0.052455 is 15.8% of average load 0.332740 LDB: Average compute 0.011378 is 3.4% of average load 0.332740 LDB: TIME 812.834 LOAD: AVG 0.33274 MAX 0.361692 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3840.67 MB LDB: TIME 812.836 LOAD: AVG 0.33274 MAX 0.361692 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3840.67 MB LDB: TIME 812.84 LOAD: AVG 0.33274 MAX 0.350918 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3840.67 MB LDB: ============== END OF LOAD BALANCING =============== 812.842 LDB: =============== DONE WITH MIGRATION ================ 812.844 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 85000 TO 310 KELVIN. PRESSURE: 85000 -57.6663 -63.2099 -35.8093 -63.2099 -330.25 -323.959 -35.8093 -323.959 -122.073 GPRESSURE: 85000 -87.4622 -159.794 117.509 105.719 -216.872 -345.273 -133.013 -266.906 -127.967 PRESSAVG: 85000 -3.96161 -44.3922 -6.43864 -44.3922 64.8191 -54.6082 -6.43864 -54.6082 -3.32437 GPRESSAVG: 85000 -5.4613 -42.6741 -4.54353 -42.8317 66.3872 -52.8493 -5.4842 -55.9822 -3.48049 TIMING: 85000 CPU: 811.543, 0.00951584/step Wall: 811.543, 0.00951584/step, 0.0396493 hours remaining, 3840.667969 MB of memory 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 1884.3804 10405.9690 6917.9556 96.5644 -81316.7433 347.4729 0.0000 0.0000 24360.5854 -37303.8156 309.5775 -61664.4010 -37224.9195 311.5102 -169.9964 -144.1005 349941.0009 19.1777 19.1485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES 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 97.2403 -57.1302 -195.266 -57.1302 156.544 -189.011 -195.266 -189.011 -612.273 GPRESSURE: 85500 107.854 -9.96851 -170.953 -102.92 186.637 -12.0274 19.484 4.89908 -549.193 PRESSAVG: 85500 -0.493618 -39.011 -20.8587 -39.011 112.259 17.7884 -20.8587 17.7884 2.71764 GPRESSAVG: 85500 -1.0693 -40.375 -21.2527 -38.3525 113.283 16.0852 -18.911 18.4866 2.57327 TIMING: 85500 CPU: 816.327, 0.00956895/step Wall: 816.327, 0.00956895/step, 0.0385416 hours remaining, 3840.667969 MB of memory in use. ENERGY: 85500 1862.8142 10437.0930 6913.9139 74.0793 -81394.9545 381.2403 0.0000 0.0000 24541.8768 -37183.9370 311.8814 -61725.8137 -36816.9244 308.8140 -119.4964 -84.9006 350027.5419 38.1609 38.2624 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 -413.394 306.852 81.9043 306.852 4.323 -273.854 81.9043 -273.854 -174.064 GPRESSURE: 86000 -419.671 253.657 135.613 196.915 130.728 -224.498 -159.24 -191.554 -227.282 PRESSAVG: 86000 176.536 -25.2899 6.74008 -25.2899 168.163 7.58444 6.74008 7.58444 3.71789 GPRESSAVG: 86000 175.531 -23.8417 7.34678 -27.0412 168.58 5.78907 4.54683 9.36774 3.24821 TIMING: 86000 CPU: 821.579, 0.0105041/step Wall: 821.579, 0.0105041/step, 0.0408492 hours remaining, 3840.667969 MB of memory in use. ENERGY: 86000 1901.0738 10417.3040 6870.2584 97.7455 -81485.4603 448.2616 0.0000 0.0000 24424.6386 -37326.1785 310.3915 -61750.8171 -37179.7162 309.6364 -194.3783 -172.0749 348424.7623 116.1392 115.7862 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 99.3394 -226.057 320.382 -226.057 283.828 299.051 320.382 299.051 579.575 GPRESSURE: 86500 153.105 -385.754 315.456 -66.4359 341.021 225.586 257.108 302.061 518.301 PRESSAVG: 86500 89.0437 30.8705 13.2852 30.8705 233.558 25.3775 13.2852 25.3775 9.78225 GPRESSAVG: 86500 88.7876 32.3783 11.8438 31.5791 234.912 26.3095 15.1878 23.2056 10.0043 TIMING: 86500 CPU: 826.323, 0.00948811/step Wall: 826.323, 0.00948811/step, 0.0355804 hours remaining, 3840.667969 MB of memory in use. ENERGY: 86500 1895.2107 10473.2170 6908.1272 92.1421 -81732.3044 800.9069 0.0000 0.0000 24384.8636 -37177.8369 309.8860 -61562.7005 -37060.2211 311.0131 320.9143 337.4757 348959.0350 110.7946 111.2347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 828.23 LDB: ============== END OF LOAD BALANCING =============== 828.231 LDB: =============== DONE WITH MIGRATION ================ 828.232 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 828.61 LDB: Largest compute 3338 load 0.054042 is 16.2% of average load 0.333839 LDB: Average compute 0.011385 is 3.4% of average load 0.333839 LDB: TIME 828.613 LOAD: AVG 0.333839 MAX 0.360451 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3840.67 MB LDB: TIME 828.615 LOAD: AVG 0.333839 MAX 0.360451 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3840.67 MB LDB: TIME 828.618 LOAD: AVG 0.333839 MAX 0.351859 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3840.67 MB LDB: ============== END OF LOAD BALANCING =============== 828.621 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 828.623 WRITING COORDINATES TO DCD FILE AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 87000 TO 310 KELVIN. PRESSURE: 87000 306.687 227.749 44.7412 227.749 64.3955 244.902 44.7412 244.902 489.627 GPRESSURE: 87000 253.76 60.068 -106.994 58.9356 105.976 289.931 235.053 235.009 562.678 PRESSAVG: 87000 56.6655 -43.2712 0.300672 -43.2712 57.4777 14.4465 0.300672 14.4465 -16.9424 GPRESSAVG: 87000 57.9578 -41.5624 -0.831803 -43.2859 57.134 14.7937 0.269574 13.8192 -16.7505 TIMING: 87000 CPU: 831.075, 0.00950337/step Wall: 831.075, 0.00950338/step, 0.0343177 hours remaining, 3840.667969 MB of memory in use. ENERGY: 87000 1865.4695 10279.0333 6934.6574 95.9826 -81447.5446 696.6841 0.0000 0.0000 24309.1444 -37266.5734 308.9238 -61575.7178 -37099.9067 309.4954 286.9030 307.4713 349716.2145 32.4003 32.7804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE AT STEP 87500 WRITING COORDINATES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 87500 TO 310 KELVIN. PRESSURE: 87500 -521.988 149.845 -7.00028 149.845 -143.085 -195.043 -7.00028 -195.043 137.142 GPRESSURE: 87500 -471.463 239.068 34.7417 165.374 -127.287 -153.983 -147.985 50.5442 145.052 PRESSAVG: 87500 -50.6486 12.0592 34.7511 12.0592 86.8056 32.5802 34.7511 32.5802 0.754185 GPRESSAVG: 87500 -50.7653 12.8556 35.4508 11.4643 85.5175 33.9063 36.3344 32.9678 1.51544 TIMING: 87500 CPU: 835.85, 0.00955079/step Wall: 835.85, 0.00955079/step, 0.0331625 hours remaining, 3840.667969 MB of memory in use. ENERGY: 87500 1903.2643 10271.1401 6895.6319 89.2001 -81195.7192 423.1554 0.0000 0.0000 24400.8465 -37212.4809 310.0891 -61613.3274 -37037.7367 309.0157 -175.9770 -151.2325 350372.3780 12.3037 12.0892 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 277.32 13.3694 -15.8715 13.3694 -276.469 202.411 -15.8715 202.411 -573.304 GPRESSURE: 88000 287.4 -11.309 -27.8935 98.6071 -245.531 251.127 -51.3941 207.476 -538.474 PRESSAVG: 88000 -51.4595 48.9164 10.6168 48.9164 51.367 38.9056 10.6168 38.9056 0.415672 GPRESSAVG: 88000 -50.9074 47.4239 10.1096 48.2079 50.4866 38.7052 12.1152 38.286 -0.087731 TIMING: 88000 CPU: 840.576, 0.00945068/step Wall: 840.576, 0.00945068/step, 0.0315023 hours remaining, 3846.667969 MB of memory in use. ENERGY: 88000 1888.2047 10446.4569 6878.7344 110.5917 -81574.5585 673.1790 0.0000 0.0000 24418.9667 -37158.4252 310.3194 -61577.3918 -36926.8775 309.6878 -190.8175 -165.5350 349832.7461 0.1077 -0.1695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 843.423 LDB: ============== END OF LOAD BALANCING =============== 843.424 LDB: =============== DONE WITH MIGRATION ================ 843.425 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 843.803 LDB: Largest compute 1994 load 0.050398 is 15.1% of average load 0.333021 LDB: Average compute 0.011382 is 3.4% of average load 0.333021 LDB: TIME 843.807 LOAD: AVG 0.333021 MAX 0.359204 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3846.67 MB LDB: TIME 843.809 LOAD: AVG 0.333021 MAX 0.359204 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3846.67 MB LDB: TIME 843.811 LOAD: AVG 0.333021 MAX 0.351267 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3846.67 MB LDB: ============== END OF LOAD BALANCING =============== 843.814 LDB: =============== DONE WITH MIGRATION ================ 843.816 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 538.378 -387.086 99.0274 -387.086 -106.037 151.651 99.0274 151.651 56.552 GPRESSURE: 88500 496.562 -175.584 231.556 -283.152 33.4815 152.634 176.833 56.867 -9.24861 PRESSAVG: 88500 -18.7906 33.5674 -17.9902 33.5674 2.64201 44.6774 -17.9902 44.6774 -12.48 GPRESSAVG: 88500 -17.6652 32.781 -18.2684 34.3926 2.58434 44.1079 -19.8008 44.7286 -13.0124 TIMING: 88500 CPU: 845.471, 0.00979096/step Wall: 845.471, 0.00979096/step, 0.0312767 hours remaining, 3846.667969 MB of memory in use. ENERGY: 88500 1953.5189 10500.6938 6920.7514 87.7020 -81445.8116 611.2923 0.0000 0.0000 24601.2356 -36770.6174 312.6357 -61371.8530 -36520.5538 310.7163 162.9643 173.5985 349441.3045 -9.5429 -9.3644 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 REASSIGNING VELOCITIES AT STEP 89000 TO 310 KELVIN. PRESSURE: 89000 -461.952 -180.14 -61.4658 -180.14 -116.831 196.334 -61.4658 196.334 -605.603 GPRESSURE: 89000 -515.869 -196.321 -45.051 -14.8589 -60.1924 189.389 -303.683 56.1229 -507.826 PRESSAVG: 89000 -85.8906 -21.6404 -46.5827 -21.6404 -56.3868 67.4372 -46.5827 67.4372 -5.95263 GPRESSAVG: 89000 -85.9039 -20.679 -46.559 -20.9886 -54.4725 68.2058 -46.9898 68.1433 -6.22262 TIMING: 89000 CPU: 850.181, 0.00942029/step Wall: 850.181, 0.00942029/step, 0.0287842 hours remaining, 3846.667969 MB of memory in use. ENERGY: 89000 1928.2353 10533.0205 6896.1591 99.1869 -81139.0247 438.8526 0.0000 0.0000 24532.8542 -36710.7161 311.7667 -61243.5703 -36418.3039 311.1711 -394.7956 -361.2958 351437.3586 -49.4100 -48.8663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES 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 -289.059 69.6964 -214.839 69.6964 -88.0177 3.98028 -214.839 3.98028 704.121 GPRESSURE: 89500 -177.758 248.76 -77.6608 -60.5289 -26.7575 -82.1368 -184.694 -64.8234 579.917 PRESSAVG: 89500 -92.0126 -23.0844 -66.8802 -23.0844 42.7367 12.6546 -66.8802 12.6546 -12.3372 GPRESSAVG: 89500 -90.2467 -22.9894 -65.471 -24.778 43.2939 10.2226 -65.719 13.257 -13.6383 TIMING: 89500 CPU: 855.015, 0.00966642/step Wall: 855.015, 0.00966642/step, 0.0281937 hours remaining, 3846.667969 MB of memory in use. ENERGY: 89500 1919.8039 10402.8400 6922.0842 84.9491 -81017.9548 248.6147 0.0000 0.0000 24320.6295 -37119.0334 309.0697 -61439.6629 -36979.5523 311.9271 109.0146 125.1338 349870.9502 -20.5377 -20.1970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 858.786 LDB: ============== END OF LOAD BALANCING =============== 858.786 LDB: =============== DONE WITH MIGRATION ================ 858.787 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 859.164 LDB: Largest compute 3353 load 0.051354 is 15.4% of average load 0.333056 LDB: Average compute 0.011371 is 3.4% of average load 0.333056 LDB: TIME 859.167 LOAD: AVG 0.333056 MAX 0.369309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3846.67 MB LDB: TIME 859.169 LOAD: AVG 0.333056 MAX 0.369309 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3846.67 MB LDB: TIME 859.173 LOAD: AVG 0.333056 MAX 0.351318 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3846.67 MB LDB: ============== END OF LOAD BALANCING =============== 859.176 LDB: =============== DONE WITH MIGRATION ================ 859.178 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 -265.933 125.508 -315.82 125.508 510.249 -8.54896 -315.82 -8.54896 -44.8101 GPRESSURE: 90000 -417.878 32.2687 -264.418 71.2441 447.398 -106.394 -216.053 -39.6114 153.381 PRESSAVG: 90000 -68.6679 38.3173 -27.6987 38.3173 -8.426 86.3576 -27.6987 86.3576 20.8683 GPRESSAVG: 90000 -68.0916 38.2686 -27.5528 39.4166 -9.68887 86.7639 -25.596 86.9569 21.8423 TIMING: 90000 CPU: 859.713, 0.00939709/step Wall: 859.713, 0.00939709/step, 0.026103 hours remaining, 3846.667969 MB of memory 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 1879.4702 10455.4018 6950.8837 98.6395 -81398.7165 391.7270 0.0000 0.0000 24234.2880 -37388.3063 307.9725 -61622.5943 -37324.0675 311.7676 66.5020 60.9671 348666.3144 -18.7418 -18.6460 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 -73.4888 312.669 245.046 312.669 -84.8527 -180.137 245.046 -180.137 -41.7338 GPRESSURE: 90500 77.6596 437.05 238.269 167.719 -86.3065 -239.297 130.248 -176.163 -98.1282 PRESSAVG: 90500 -62.599 -14.9171 -56.54 -14.9171 -104.841 25.5087 -56.54 25.5087 -0.725821 GPRESSAVG: 90500 -60.0519 -16.418 -57.6326 -14.7776 -106.096 24.8565 -56.9713 26.0573 -2.28778 TIMING: 90500 CPU: 864.414, 0.00940245/step Wall: 864.414, 0.00940245/step, 0.024812 hours remaining, 3846.667969 MB of memory in use. ENERGY: 90500 1888.5028 10518.1949 6885.8050 91.0398 -81657.0307 618.0572 0.0000 0.0000 24459.9262 -37195.5047 310.8399 -61655.4310 -36920.4633 308.6564 -66.6918 -35.5917 349277.4713 -56.0552 -56.1453 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 687.323 59.0616 55.2758 59.0616 108.754 292.779 55.2758 292.779 615.951 GPRESSURE: 91000 636.547 148.046 57.1108 54.4864 231.971 306.939 25.9916 205.665 579.835 PRESSAVG: 91000 -37.7252 -13.236 -57.8727 -13.236 -66.7095 69.8395 -57.8727 69.8395 -4.57627 GPRESSAVG: 91000 -39.0237 -13.0875 -58.6736 -15.4806 -67.8438 69.647 -57.6953 68.2586 -5.11247 TIMING: 91000 CPU: 869.118, 0.0094069/step Wall: 869.118, 0.0094069/step, 0.0235173 hours remaining, 3846.667969 MB of memory in use. ENERGY: 91000 1909.1683 10550.7175 6887.5247 85.7320 -81605.2316 678.5639 0.0000 0.0000 24536.7042 -36956.8210 311.8156 -61493.5252 -36709.3159 310.8592 470.6760 482.7845 348826.3808 -36.3370 -37.3266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 873.867 LDB: ============== END OF LOAD BALANCING =============== 873.867 LDB: =============== DONE WITH MIGRATION ================ 873.868 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 874.246 LDB: Largest compute 1994 load 0.055167 is 16.6% of average load 0.333274 LDB: Average compute 0.011391 is 3.4% of average load 0.333274 LDB: TIME 874.249 LOAD: AVG 0.333274 MAX 0.36036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3846.67 MB LDB: TIME 874.251 LOAD: AVG 0.333274 MAX 0.36036 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3846.67 MB LDB: TIME 874.254 LOAD: AVG 0.333274 MAX 0.35154 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3846.67 MB LDB: ============== END OF LOAD BALANCING =============== 874.256 LDB: =============== DONE WITH MIGRATION ================ 874.258 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 308.3 221.078 -451.016 221.078 54.4133 -171.275 -451.016 -171.275 -532.808 GPRESSURE: 91500 398.807 153.364 -405.414 73.9538 87.0454 100.465 -418.483 -70.5787 -566.294 PRESSAVG: 91500 4.85753 -30.6589 1.37255 -30.6589 30.6884 -27.0658 1.37255 -27.0658 -0.0839215 GPRESSAVG: 91500 6.4628 -29.5684 1.32361 -30.1966 30.5144 -27.7227 2.69067 -26.745 2.28212 TIMING: 91500 CPU: 873.867, 0.00949753/step Wall: 873.867, 0.00949753/step, 0.0224247 hours remaining, 3846.667969 MB of memory in use. ENERGY: 91500 1944.1377 10519.9091 6916.0412 85.1415 -81112.2595 349.6267 0.0000 0.0000 24616.2836 -36681.1197 312.8269 -61297.4033 -36417.5471 311.5680 -56.6981 -26.8139 349750.6351 11.8207 13.0864 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 460.521 -45.1283 137.996 -45.1283 212.614 16.3295 137.996 16.3295 334.47 GPRESSURE: 92000 419.7 -59.7845 104.301 -109.585 313.572 -26.4321 61.7195 57.4675 316.441 PRESSAVG: 92000 -60.8861 -2.78755 -60.3247 -2.78755 15.1528 1.60956 -60.3247 1.60956 -11.1867 GPRESSAVG: 92000 -60.9291 -1.43397 -61.2087 -2.12175 14.5873 1.206 -60.787 0.469633 -10.773 TIMING: 92000 CPU: 878.583, 0.00943331/step Wall: 878.583, 0.00943331/step, 0.0209629 hours remaining, 3846.667969 MB of memory in use. ENERGY: 92000 1914.5860 10413.0380 6907.5853 82.8439 -81553.1353 640.3310 0.0000 0.0000 24518.4628 -37076.2884 311.5838 -61594.7512 -37009.1586 312.2952 335.8683 349.9045 348028.6133 -18.9734 -19.0383 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 -396.93 -10.1598 -151.08 -10.1598 297.246 -87.5188 -151.08 -87.5188 274.44 GPRESSURE: 92500 -245.763 -66.9168 -207.359 -84.9401 167.502 40.0689 -5.88817 -16.3642 334.52 PRESSAVG: 92500 26.8497 45.1441 20.8304 45.1441 35.1163 16.9223 20.8304 16.9223 1.02099 GPRESSAVG: 92500 26.0318 43.8176 21.3002 44.6079 36.4007 16.7488 20.2803 17.1726 0.884975 TIMING: 92500 CPU: 883.402, 0.00963805/step Wall: 883.402, 0.00963805/step, 0.0200793 hours remaining, 3846.667969 MB of memory in use. ENERGY: 92500 1871.8590 10534.4007 6914.6577 91.1697 -81403.3002 567.9455 0.0000 0.0000 24438.3965 -36984.8710 310.5663 -61423.2675 -36757.1891 310.6196 58.2520 85.4196 349781.1236 20.9956 21.1058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 889.076 LDB: ============== END OF LOAD BALANCING =============== 889.077 LDB: =============== DONE WITH MIGRATION ================ 889.078 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 889.455 LDB: Largest compute 1994 load 0.054796 is 16.4% of average load 0.334065 LDB: Average compute 0.011408 is 3.4% of average load 0.334065 LDB: TIME 889.459 LOAD: AVG 0.334065 MAX 0.366299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3846.67 MB LDB: TIME 889.461 LOAD: AVG 0.334065 MAX 0.366299 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3846.67 MB LDB: TIME 889.464 LOAD: AVG 0.334065 MAX 0.352367 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3846.67 MB LDB: ============== END OF LOAD BALANCING =============== 889.467 LDB: =============== DONE WITH MIGRATION ================ 889.469 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 93000 TO 310 KELVIN. PRESSURE: 93000 -641.612 46.9962 -186.661 46.9962 -73.4306 -74.6658 -186.661 -74.6658 -43.2396 GPRESSURE: 93000 -601.421 -51.4832 -234.969 50.3848 -67.4993 -117.512 -254.718 68.7237 33.0583 PRESSAVG: 93000 66.6379 -12.4488 4.67694 -12.4488 68.2807 -15.6235 4.67694 -15.6235 3.37674 GPRESSAVG: 93000 65.0192 -13.1727 5.42374 -12.6579 70.3935 -13.8928 3.61868 -17.3457 2.5602 TIMING: 93000 CPU: 888.134, 0.00946247/step Wall: 888.134, 0.00946247/step, 0.0183993 hours remaining, 3846.667969 MB of memory in use. ENERGY: 93000 1930.7240 10400.4667 6877.1292 87.9298 -81235.3888 393.1563 0.0000 0.0000 24526.2009 -37019.7819 311.6822 -61545.9828 -36796.7686 310.6156 -252.7607 -211.9541 349641.1290 46.0984 45.9910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 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 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 -265.95 192.65 96.8974 192.65 96.581 29.2762 96.8974 29.2762 -705.685 GPRESSURE: 93500 -121.918 77.903 113.628 110.075 -38.3798 -34.5309 94.6356 -16.3034 -680.976 PRESSAVG: 93500 -17.4338 -9.55587 -46.7605 -9.55587 -2.79803 -36.532 -46.7605 -36.532 2.23937 GPRESSAVG: 93500 -16.3162 -10.4052 -45.1655 -10.5347 -3.18596 -37.3155 -45.6024 -37.4706 1.61362 TIMING: 93500 CPU: 893.017, 0.00976726/step Wall: 893.017, 0.00976726/step, 0.0176353 hours remaining, 3846.667969 MB of memory in use. ENERGY: 93500 1956.1208 10391.4505 6933.0113 97.8297 -81273.3500 396.8259 0.0000 0.0000 24246.2953 -37251.8165 308.1251 -61498.1118 -37220.4876 310.3507 -291.6845 -280.4245 349576.4307 -5.9975 -5.9629 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 -121.923 45.8305 -116.657 45.8305 -348.982 112.852 -116.657 112.852 -434.7 GPRESSURE: 94000 -52.1648 4.32386 -36.7711 61.163 -473.876 283.146 -37.7901 -175.25 -312.248 PRESSAVG: 94000 -28.2157 -18.878 -10.4461 -18.878 -5.2554 31.7084 -10.4461 31.7084 16.1175 GPRESSAVG: 94000 -28.7776 -19.754 -8.43868 -18.9346 -5.32201 32.089 -10.4431 31.4171 18.0963 TIMING: 94000 CPU: 897.74, 0.00944541/step Wall: 897.74, 0.00944541/step, 0.0157424 hours remaining, 3846.667969 MB of memory in use. ENERGY: 94000 1951.3487 10390.1650 6917.4900 88.7562 -81724.2476 636.9368 0.0000 0.0000 24300.2200 -37439.3308 308.8104 -61739.5508 -37275.4553 309.1951 -301.8682 -279.4296 350311.2642 -5.7845 -5.3344 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 -140.056 -321.378 242.012 -321.378 176.769 -182.61 242.012 -182.61 -399.489 GPRESSURE: 94500 69.8657 -300.604 215.904 -247.491 50.7142 -103.327 274.503 -126.332 -416.372 PRESSAVG: 94500 29.5979 32.7419 -55.0476 32.7419 -24.727 31.8739 -55.0476 31.8739 -11.9048 GPRESSAVG: 94500 29.877 31.4196 -58.5077 32.9428 -24.5456 34.3401 -54.2434 29.8149 -10.9013 TIMING: 94500 CPU: 902.495, 0.00950979/step Wall: 902.495, 0.00950979/step, 0.0145288 hours remaining, 3846.667969 MB of memory in use. ENERGY: 94500 1888.5143 10338.4758 6947.7948 90.2364 -81565.8165 614.8859 0.0000 0.0000 24355.9172 -37329.9922 309.5182 -61685.9093 -37128.8988 308.6493 -120.9252 -98.5974 350033.7749 -2.3446 -1.8567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 904.411 LDB: ============== END OF LOAD BALANCING =============== 904.411 LDB: =============== DONE WITH MIGRATION ================ 904.412 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 904.79 LDB: Largest compute 1994 load 0.053819 is 16.2% of average load 0.331894 LDB: Average compute 0.011338 is 3.4% of average load 0.331894 LDB: TIME 904.793 LOAD: AVG 0.331894 MAX 0.359429 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3846.67 MB LDB: TIME 904.795 LOAD: AVG 0.331894 MAX 0.359429 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3846.67 MB LDB: TIME 904.799 LOAD: AVG 0.331894 MAX 0.349968 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3846.67 MB LDB: ============== END OF LOAD BALANCING =============== 904.802 LDB: =============== DONE WITH MIGRATION ================ 904.804 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 224.302 110.102 533.003 110.102 7.01178 161.635 533.003 161.635 99.1317 GPRESSURE: 95000 155.045 -123.795 411.272 147.421 59.0822 159.398 396.375 -45.1851 186.367 PRESSAVG: 95000 43.08 -4.0055 -49.4687 -4.0055 -11.0445 78.5797 -49.4687 78.5797 -2.44697 GPRESSAVG: 95000 40.8939 -5.08779 -50.1545 -2.85814 -9.11734 77.5157 -50.8612 78.2821 -3.7244 TIMING: 95000 CPU: 907.204, 0.00941818/step Wall: 907.204, 0.00941818/step, 0.0130808 hours remaining, 3846.667969 MB of memory 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 1883.7437 10509.3554 6839.1530 98.6408 -81135.9059 495.2797 0.0000 0.0000 24568.6823 -36741.0510 312.2220 -61309.7334 -36465.1270 309.8854 110.1485 133.4980 349737.7955 9.8628 9.3507 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 145.104 -28.3568 -222.769 -28.3568 314.003 204.519 -222.769 204.519 1092.75 GPRESSURE: 95500 347.263 30.5473 -19.264 -45.9767 229.777 276.476 -272.722 315.702 1018.67 PRESSAVG: 95500 2.63453 -28.2701 -22.9485 -28.2701 110.365 69.7404 -22.9485 69.7404 13.9327 GPRESSAVG: 95500 2.91658 -27.3726 -23.3948 -27.4353 111.227 69.8972 -26.5727 69.3958 11.7968 TIMING: 95500 CPU: 911.887, 0.00936692/step Wall: 911.887, 0.00936692/step, 0.0117087 hours remaining, 3846.667969 MB of memory in use. ENERGY: 95500 1875.1677 10554.5599 6910.2052 91.0787 -81594.7117 786.5241 0.0000 0.0000 24462.4361 -36914.7401 310.8718 -61377.1762 -36787.6171 311.9591 517.2867 531.9031 349171.5309 42.3109 41.9800 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 535.796 -130.599 -225.717 -130.599 158.48 155.416 -225.717 155.416 77.7468 GPRESSURE: 96000 489.393 -87.9852 -227.468 -94.5608 288.361 58.6672 -130.104 22.0191 79.0132 PRESSAVG: 96000 -18.1137 -5.4409 -11.2773 -5.4409 -36.6153 -18.3334 -11.2773 -18.3334 1.5316 GPRESSAVG: 96000 -19.157 -5.778 -11.1473 -4.57248 -36.3685 -17.4599 -10.0995 -19.94 1.72348 TIMING: 96000 CPU: 916.717, 0.00965934/step Wall: 916.717, 0.00965934/step, 0.0107326 hours remaining, 3846.667969 MB of memory in use. ENERGY: 96000 1865.7687 10342.6502 6878.5052 85.8651 -81164.0861 519.3832 0.0000 0.0000 24391.9585 -37079.9552 309.9762 -61471.9137 -36965.2579 310.3198 257.3408 285.5890 349619.8808 -17.7325 -17.9340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 919.565 LDB: ============== END OF LOAD BALANCING =============== 919.565 LDB: =============== DONE WITH MIGRATION ================ 919.566 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 919.945 LDB: Largest compute 3338 load 0.055421 is 16.6% of average load 0.333176 LDB: Average compute 0.011366 is 3.4% of average load 0.333176 LDB: TIME 919.947 LOAD: AVG 0.333176 MAX 0.36419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3846.67 MB LDB: TIME 919.95 LOAD: AVG 0.333176 MAX 0.36419 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3846.67 MB LDB: TIME 919.954 LOAD: AVG 0.333176 MAX 0.351362 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3846.67 MB LDB: ============== END OF LOAD BALANCING =============== 919.956 LDB: =============== DONE WITH MIGRATION ================ 919.958 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 -284.079 122.706 -38.5399 122.706 81.9813 -155.663 -38.5399 -155.663 -920.277 GPRESSURE: 96500 -204.591 148.18 2.96775 311.669 -110.321 -135.825 290.248 -70.5498 -757.386 PRESSAVG: 96500 43.9029 -2.75751 -49.7322 -2.75751 -24.0933 -12.1717 -49.7322 -12.1717 0.577385 GPRESSAVG: 96500 44.0812 -1.51273 -50.3053 -4.00096 -25.7896 -12.4447 -48.2865 -13.3441 1.70143 TIMING: 96500 CPU: 921.638, 0.00984271/step Wall: 921.638, 0.00984271/step, 0.0095693 hours remaining, 3846.667969 MB of memory in use. ENERGY: 96500 1872.8652 10463.1781 6930.7714 87.4311 -81068.1512 409.5791 0.0000 0.0000 24380.6190 -36923.7073 309.8321 -61304.3263 -36774.5063 309.9528 -374.1250 -357.4324 350034.2714 6.7957 6.6643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 REASSIGNING VELOCITIES AT STEP 97000 TO 310 KELVIN. PRESSURE: 97000 247.419 -55.0177 -25.1964 -55.0177 511.524 -251.562 -25.1964 -251.562 387.556 GPRESSURE: 97000 302.489 -174.237 -71.0272 -86.076 432.711 -277.671 -79.8041 -167.727 535.706 PRESSAVG: 97000 65.1959 -43.926 -19.2552 -43.926 52.8983 -49.2357 -19.2552 -49.2357 10.877 GPRESSAVG: 97000 63.7726 -43.9565 -19.368 -42.4948 53.3311 -49.3274 -22.1429 -49.8659 11.2446 TIMING: 97000 CPU: 926.341, 0.00940619/step Wall: 926.341, 0.00940619/step, 0.00783849 hours remaining, 3846.667969 MB of memory in use. ENERGY: 97000 1869.5668 10490.9243 6940.0211 86.7917 -81366.1480 542.0386 0.0000 0.0000 24379.1681 -37057.6373 309.8136 -61436.8055 -36797.8708 310.6537 382.1665 423.6353 348891.3322 42.9904 42.7828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 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 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 -314.906 -76.0311 -269.829 -76.0311 293.24 69.8383 -269.829 69.8383 -364.066 GPRESSURE: 97500 -162.377 -97.4139 -150.716 -103.512 226.877 21.0679 -357.028 -93.8607 -331.003 PRESSAVG: 97500 93.7379 -2.97124 -22.5751 -2.97124 77.8401 24.0919 -22.5751 24.0919 -7.01373 GPRESSAVG: 97500 93.7177 -4.49639 -23.0123 -1.63734 76.1423 24.1723 -23.2149 25.1319 -5.39524 TIMING: 97500 CPU: 931.042, 0.00940027/step Wall: 931.042, 0.00940027/step, 0.00652796 hours remaining, 3846.667969 MB of memory in use. ENERGY: 97500 1862.3319 10479.7862 6895.4174 88.2907 -81638.3610 575.2699 0.0000 0.0000 24441.1520 -37296.1129 310.6013 -61737.2649 -37119.1277 309.8993 -128.5774 -88.8344 349828.0296 54.8547 54.8216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 934.819 LDB: ============== END OF LOAD BALANCING =============== 934.819 LDB: =============== DONE WITH MIGRATION ================ 934.821 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 935.196 LDB: Largest compute 1840 load 0.054103 is 16.2% of average load 0.333185 LDB: Average compute 0.011385 is 3.4% of average load 0.333185 LDB: TIME 935.199 LOAD: AVG 0.333185 MAX 0.361036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3846.67 MB LDB: TIME 935.202 LOAD: AVG 0.333185 MAX 0.361036 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3846.67 MB LDB: TIME 935.204 LOAD: AVG 0.333185 MAX 0.351444 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3846.67 MB LDB: ============== END OF LOAD BALANCING =============== 935.207 LDB: =============== DONE WITH MIGRATION ================ 935.209 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 116.817 159.042 46.026 159.042 46.0144 -252.978 46.026 -252.978 -160.631 GPRESSURE: 98000 169.996 -31.713 55.2454 282.95 108.676 -312.715 63.2114 -241.853 -194.581 PRESSAVG: 98000 -5.51062 -8.82344 -18.3533 -8.82344 63.673 65.7082 -18.3533 65.7082 0.399002 GPRESSAVG: 98000 -4.62795 -5.27201 -17.245 -8.81828 63.2448 68.3914 -17.6391 65.7801 -1.63934 TIMING: 98000 CPU: 935.998, 0.0099133/step Wall: 935.998, 0.0099133/step, 0.00550739 hours remaining, 3846.667969 MB of memory in use. ENERGY: 98000 1967.6319 10538.4548 6881.7540 84.2578 -81508.6356 572.7792 0.0000 0.0000 24469.0841 -36994.6739 310.9563 -61463.7579 -36790.0580 309.5184 0.7335 28.0303 349280.8409 19.5205 18.9925 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 -63.5417 32.7221 275.785 32.7221 58.0935 45.7189 275.785 45.7189 -470.285 GPRESSURE: 98500 289.998 61.6413 119.405 181.353 -185.084 -23.2151 382.822 36.7487 -430.025 PRESSAVG: 98500 55.4453 -52.0346 -42.0635 -52.0346 23.3956 58.8313 -42.0635 58.8313 2.74396 GPRESSAVG: 98500 56.1566 -51.2777 -43.4161 -52.1596 22.0966 59.1207 -39.6178 58.016 3.42731 TIMING: 98500 CPU: 940.702, 0.00940798/step Wall: 940.702, 0.00940798/step, 0.00391999 hours remaining, 3846.667969 MB of memory in use. ENERGY: 98500 1886.1967 10571.0318 6920.1251 89.0754 -81527.6500 511.9825 0.0000 0.0000 24415.1630 -37134.0756 310.2711 -61549.2386 -36949.1954 310.2593 -158.5778 -108.3703 347639.7984 27.1950 27.2269 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 -331.302 192.309 92.2219 192.309 -120.037 60.3334 92.2219 60.3334 -151.294 GPRESSURE: 99000 -255.19 251.336 146.087 104.524 -29.8862 227.721 -51.5419 173.196 -213.95 PRESSAVG: 99000 89.3141 -47.8309 46.3842 -47.8309 -21.7348 -9.87655 46.3842 -9.87655 1.56061 GPRESSAVG: 99000 88.0584 -49.5367 47.3514 -50.107 -22.2038 -10.5578 46.0488 -8.23372 1.29342 TIMING: 99000 CPU: 945.429, 0.00945321/step Wall: 945.429, 0.00945321/step, 0.00262589 hours remaining, 3846.667969 MB of memory in use. ENERGY: 99000 1945.9247 10355.5569 6931.6175 88.4336 -81261.7641 467.7387 0.0000 0.0000 24372.4341 -37100.0587 309.7281 -61472.4928 -36989.6468 310.1717 -200.8779 -166.3421 349904.8128 23.0467 22.3827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 950.142 LDB: ============== END OF LOAD BALANCING =============== 950.142 LDB: =============== DONE WITH MIGRATION ================ 950.143 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 950.52 LDB: Largest compute 3338 load 0.056211 is 16.9% of average load 0.332837 LDB: Average compute 0.011349 is 3.4% of average load 0.332837 LDB: TIME 950.523 LOAD: AVG 0.332837 MAX 0.362663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3846.67 MB LDB: TIME 950.526 LOAD: AVG 0.332837 MAX 0.362663 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3846.67 MB LDB: TIME 950.528 LOAD: AVG 0.332837 MAX 0.35081 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3846.67 MB LDB: ============== END OF LOAD BALANCING =============== 950.531 LDB: =============== DONE WITH MIGRATION ================ 950.533 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 -26.9389 91.1426 -30.1994 91.1426 641.364 -57.7344 -30.1994 -57.7344 0.0773391 GPRESSURE: 99500 104.641 -42.8349 -132.988 37.7943 692.698 -63.0561 -67.9097 -108.728 -111.232 PRESSAVG: 99500 -7.74635 -59.4947 24.5424 -59.4947 -39.1426 -18.3907 24.5424 -18.3907 -0.249706 GPRESSAVG: 99500 -8.59331 -59.3001 25.0976 -60.1552 -38.0836 -17.8868 25.343 -18.1205 -0.794602 TIMING: 99500 CPU: 950.309, 0.00976009/step Wall: 950.309, 0.00976009/step, 0.00135557 hours remaining, 3846.667969 MB of memory in use. ENERGY: 99500 1927.2622 10386.2070 6982.1032 83.6860 -81339.6600 633.3327 0.0000 0.0000 24489.6350 -36837.4338 311.2175 -61327.0688 -36643.2181 310.8091 204.8341 228.7020 350533.2866 -15.7129 -15.8238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 129.814 190.165 217.918 190.165 51.3248 72.6678 217.918 72.6678 -437.113 GPRESSURE: 100000 142.852 84.6465 247.947 228.443 173.386 104.911 -20.8554 95.7037 -473.455 PRESSAVG: 100000 104.139 -0.571855 -15.9949 -0.571855 -92.3768 3.03927 -15.9949 3.03927 -2.32939 GPRESSAVG: 100000 103.503 -0.478798 -17.4584 -1.48938 -90.8214 4.0385 -16.7014 2.92147 -2.44985 TIMING: 100000 CPU: 955.019, 0.00942038/step Wall: 955.019, 0.00942038/step, 0 hours remaining, 3846.667969 MB of memory 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 1874.4386 10469.7103 6936.5319 92.3757 -81395.5722 584.2897 0.0000 0.0000 24588.3163 -36849.9096 312.4715 -61438.2259 -36545.8488 310.3633 -85.3247 -52.4057 351108.8986 3.1441 3.4107 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: 957.236633 CPUTime: 957.236633 Memory: 3846.667969 MB End of program Application 6248091 resources: utime ~122116s, stime ~467s, Rss ~47248, inblocks ~114585, outblocks ~1041626