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 nid00284 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.077913 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil2.conf Info: Working in the current directory /work/users/tve045/TM19_popc128_D301L_3 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE equil1.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 8 Info: PERIODIC CELL BASIS 1 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 74.8941 Info: PERIODIC CELL CENTER 30.681 32.1905 38.7775 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 1600 steps Info: FIRST LDB TIMESTEP 40 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME equil2.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil2.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil2 Info: RESTART FILENAME equil2 Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 1.008 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 17.808 Info: ENERGY OUTPUT STEPS 500 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 500 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS APPLIED TO HYDROGENS Info: VELOCITY REASSIGNMENT FREQ 500 Info: VELOCITY REASSIGNMENT TEMP 310 Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1 BAR Info: OSCILLATION PERIOD IS 75 FS Info: DECAY TIME IS 25 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS -0.000277191 -0.000691414 -5.88908e-05 Info: CELL FLUCTUATION IS ANISOTROPIC Info: CONSTANT AREA PRESSURE CONTROL ACTIVE Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-05 Info: MAX ITERATIONS : 400 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1395851277 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB equil1.coor Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5119 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: 1.03594 Info: TIME FOR READING PDB FILE: 0.108467 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32306 ATOMS Info: 27065 BONDS Info: 37470 ANGLES Info: 45007 DIHEDRALS Info: 289 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25698 RIGID BONDS Info: 71220 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188804 amu Info: TOTAL CHARGE = 6.7465e-06 e Info: MASS DENSITY = 1.00617 g/cm^3 Info: ATOM DENSITY = 0.103678 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.30345 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.000395775 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.200623 s, 3322.04 MB of memory in use Info: Startup phase 2 took 0.00121713 s, 3322.04 MB of memory in use Info: Startup phase 3 took 0.000211954 s, 3322.04 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 -0.0274046 -0.00915849 0.0356082 Info: LARGEST PATCH (23) HAS 423 ATOMS Info: Startup phase 4 took 0.0247021 s, 3327.14 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 0.00709701 s, 3327.14 MB of memory in use Info: Startup phase 6 took 0.00611496 s, 3327.14 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0108631 s, 3327.14 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 0.00821185 s, 3327.14 MB of memory in use Info: Startup phase 9 took 0.000247955 s, 3327.14 MB of memory in use Info: Startup phase 10 took 7.70092e-05 s, 3327.14 MB of memory in use Info: Finished startup at 1.56321 s, 3327.14 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 -414.367 90.7368 259.889 90.7368 -114.198 219.784 259.889 219.784 202.291 GPRESSURE: 0 -296.789 349.833 205.754 166.604 -154.263 256.745 144.81 287.166 185.962 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1927.9251 10272.3614 6820.4681 86.2496 -67821.2411 -555.5288 0.0000 0.0000 22002.4485 -27267.3173 310.9277 -49269.7658 -27092.8980 310.9277 -108.7581 -88.3632 311599.9968 -108.7581 -88.3632 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.69135 LDB: ============== END OF LOAD BALANCING =============== 1.69166 LDB: =============== DONE WITH MIGRATION ================ 1.6926 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.09142 LDB: Largest compute 410 load 0.091467 is 38.9% of average load 0.234875 LDB: Average compute 0.009709 is 4.1% of average load 0.234875 LDB: Partitioning computes with target load 0.023487 LDB: Partitioning compute 159 with load 0.052298 by 3 LDB: Partitioning compute 1818 with load 0.080547 by 4 LDB: Partitioning compute 1832 with load 0.026508 by 2 LDB: Partitioning compute 103 with load 0.046576 by 2 LDB: Partitioning compute 586 with load 0.066760 by 3 LDB: Partitioning compute 600 with load 0.027038 by 2 LDB: Partitioning compute 88 with load 0.054199 by 3 LDB: Partitioning compute 256 with load 0.081247 by 4 LDB: Partitioning compute 260 with load 0.024195 by 2 LDB: Partitioning compute 270 with load 0.034785 by 2 LDB: Partitioning compute 124 with load 0.050882 by 3 LDB: Partitioning compute 1048 with load 0.084989 by 4 LDB: Partitioning compute 1052 with load 0.024162 by 2 LDB: Partitioning compute 1062 with load 0.027931 by 2 LDB: Partitioning compute 145 with load 0.044984 by 2 LDB: Partitioning compute 1510 with load 0.076975 by 4 LDB: Partitioning compute 1524 with load 0.029665 by 2 LDB: Partitioning compute 152 with load 0.060639 by 3 LDB: Partitioning compute 1664 with load 0.083073 by 4 LDB: Partitioning compute 1668 with load 0.027457 by 2 LDB: Partitioning compute 1678 with load 0.031514 by 2 LDB: Partitioning compute 139 with load 0.047264 by 3 LDB: Partitioning compute 1378 with load 0.069072 by 3 LDB: Partitioning compute 1392 with load 0.027914 by 2 LDB: Partitioning compute 116 with load 0.055676 by 3 LDB: Partitioning compute 872 with load 0.088308 by 4 LDB: Partitioning compute 876 with load 0.024789 by 2 LDB: Partitioning compute 886 with load 0.028542 by 2 LDB: Partitioning compute 96 with load 0.058162 by 3 LDB: Partitioning compute 432 with load 0.086311 by 4 LDB: Partitioning compute 436 with load 0.026715 by 2 LDB: Partitioning compute 446 with load 0.031426 by 2 LDB: Partitioning compute 91 with load 0.059396 by 3 LDB: Partitioning compute 322 with load 0.087789 by 4 LDB: Partitioning compute 326 with load 0.024354 by 2 LDB: Partitioning compute 336 with load 0.031197 by 2 LDB: Partitioning compute 102 with load 0.054189 by 3 LDB: Partitioning compute 564 with load 0.079189 by 4 LDB: Partitioning compute 568 with load 0.026183 by 2 LDB: Partitioning compute 578 with load 0.032493 by 2 LDB: Partitioning compute 107 with load 0.060208 by 3 LDB: Partitioning compute 674 with load 0.085484 by 4 LDB: Partitioning compute 678 with load 0.025058 by 2 LDB: Partitioning compute 688 with load 0.032457 by 2 LDB: Partitioning compute 123 with load 0.050436 by 3 LDB: Partitioning compute 1026 with load 0.068884 by 3 LDB: Partitioning compute 1040 with load 0.023772 by 2 LDB: Partitioning compute 128 with load 0.050647 by 3 LDB: Partitioning compute 1136 with load 0.068961 by 3 LDB: Partitioning compute 1150 with load 0.026435 by 2 LDB: Partitioning compute 90 with load 0.048087 by 3 LDB: Partitioning compute 300 with load 0.069939 by 3 LDB: Partitioning compute 304 with load 0.023877 by 2 LDB: Partitioning compute 314 with load 0.028198 by 2 LDB: Partitioning compute 144 with load 0.051195 by 3 LDB: Partitioning compute 1488 with load 0.072767 by 4 LDB: Partitioning compute 1492 with load 0.023677 by 2 LDB: Partitioning compute 1502 with load 0.036152 by 2 LDB: Partitioning compute 148 with load 0.048633 by 3 LDB: Partitioning compute 1576 with load 0.074218 by 4 LDB: Partitioning compute 165 with load 0.057676 by 3 LDB: Partitioning compute 1950 with load 0.080611 by 4 LDB: Partitioning compute 1954 with load 0.024380 by 2 LDB: Partitioning compute 1964 with load 0.027219 by 2 LDB: Partitioning compute 117 with load 0.052883 by 3 LDB: Partitioning compute 894 with load 0.069342 by 3 LDB: Partitioning compute 908 with load 0.024583 by 2 LDB: Partitioning compute 89 with load 0.045012 by 2 LDB: Partitioning compute 278 with load 0.067512 by 3 LDB: Partitioning compute 292 with load 0.025203 by 2 LDB: Partitioning compute 146 with load 0.052006 by 3 LDB: Partitioning compute 1532 with load 0.068240 by 3 LDB: Partitioning compute 1546 with load 0.028646 by 2 LDB: Partitioning compute 87 with load 0.050141 by 3 LDB: Partitioning compute 234 with load 0.073261 by 4 LDB: Partitioning compute 248 with load 0.029623 by 2 LDB: Partitioning compute 110 with load 0.046236 by 2 LDB: Partitioning compute 740 with load 0.067336 by 3 LDB: Partitioning compute 754 with load 0.025283 by 2 LDB: Partitioning compute 108 with load 0.051805 by 3 LDB: Partitioning compute 696 with load 0.085671 by 4 LDB: Partitioning compute 700 with load 0.026092 by 2 LDB: Partitioning compute 710 with load 0.025000 by 2 LDB: Partitioning compute 92 with load 0.056527 by 3 LDB: Partitioning compute 344 with load 0.089467 by 4 LDB: Partitioning compute 348 with load 0.025697 by 2 LDB: Partitioning compute 358 with load 0.036901 by 2 LDB: Partitioning compute 131 with load 0.050911 by 3 LDB: Partitioning compute 1202 with load 0.075668 by 4 LDB: Partitioning compute 1216 with load 0.028531 by 2 LDB: Partitioning compute 120 with load 0.052064 by 3 LDB: Partitioning compute 960 with load 0.088919 by 4 LDB: Partitioning compute 964 with load 0.028729 by 2 LDB: Partitioning compute 974 with load 0.024652 by 2 LDB: Partitioning compute 150 with load 0.052253 by 3 LDB: Partitioning compute 1620 with load 0.071427 by 4 LDB: Partitioning compute 1634 with load 0.025488 by 2 LDB: Partitioning compute 136 with load 0.052132 by 3 LDB: Partitioning compute 1312 with load 0.071612 by 4 LDB: Partitioning compute 1326 with load 0.029597 by 2 LDB: Partitioning compute 134 with load 0.048860 by 3 LDB: Partitioning compute 1268 with load 0.066978 by 3 LDB: Partitioning compute 1272 with load 0.024272 by 2 LDB: Partitioning compute 1282 with load 0.026961 by 2 LDB: Partitioning compute 157 with load 0.048861 by 3 LDB: Partitioning compute 1774 with load 0.073132 by 4 LDB: Partitioning compute 114 with load 0.049935 by 3 LDB: Partitioning compute 828 with load 0.069113 by 3 LDB: Partitioning compute 832 with load 0.024843 by 2 LDB: Partitioning compute 842 with load 0.024693 by 2 LDB: Partitioning compute 101 with load 0.056024 by 3 LDB: Partitioning compute 542 with load 0.082936 by 4 LDB: Partitioning compute 546 with load 0.024108 by 2 LDB: Partitioning compute 556 with load 0.029448 by 2 LDB: Partitioning compute 166 with load 0.048569 by 3 LDB: Partitioning compute 1972 with load 0.072931 by 4 LDB: Partitioning compute 1986 with load 0.023933 by 2 LDB: Partitioning compute 122 with load 0.048062 by 3 LDB: Partitioning compute 1004 with load 0.077217 by 4 LDB: Partitioning compute 1018 with load 0.026812 by 2 LDB: Partitioning compute 141 with load 0.056243 by 3 LDB: Partitioning compute 1422 with load 0.077972 by 4 LDB: Partitioning compute 1426 with load 0.025497 by 2 LDB: Partitioning compute 1436 with load 0.035326 by 2 LDB: Partitioning compute 143 with load 0.052416 by 3 LDB: Partitioning compute 1466 with load 0.072713 by 4 LDB: Partitioning compute 1470 with load 0.023741 by 2 LDB: Partitioning compute 1480 with load 0.030054 by 2 LDB: Partitioning compute 113 with load 0.064540 by 3 LDB: Partitioning compute 806 with load 0.087736 by 4 LDB: Partitioning compute 820 with load 0.025799 by 2 LDB: Partitioning compute 164 with load 0.053527 by 3 LDB: Partitioning compute 1928 with load 0.083057 by 4 LDB: Partitioning compute 1932 with load 0.023795 by 2 LDB: Partitioning compute 1942 with load 0.027462 by 2 LDB: Partitioning compute 112 with load 0.044990 by 2 LDB: Partitioning compute 784 with load 0.072759 by 4 LDB: Partitioning compute 109 with load 0.051923 by 3 LDB: Partitioning compute 718 with load 0.068470 by 3 LDB: Partitioning compute 722 with load 0.024003 by 2 LDB: Partitioning compute 732 with load 0.027074 by 2 LDB: Partitioning compute 111 with load 0.048321 by 3 LDB: Partitioning compute 762 with load 0.068864 by 3 LDB: Partitioning compute 776 with load 0.023627 by 2 LDB: Partitioning compute 130 with load 0.049717 by 3 LDB: Partitioning compute 1180 with load 0.077302 by 4 LDB: Partitioning compute 1184 with load 0.023707 by 2 LDB: Partitioning compute 1194 with load 0.029104 by 2 LDB: Partitioning compute 118 with load 0.040184 by 2 LDB: Partitioning compute 916 with load 0.058297 by 3 LDB: Partitioning compute 151 with load 0.049832 by 3 LDB: Partitioning compute 1642 with load 0.072732 by 4 LDB: Partitioning compute 1646 with load 0.023532 by 2 LDB: Partitioning compute 1656 with load 0.023624 by 2 LDB: Partitioning compute 154 with load 0.056442 by 3 LDB: Partitioning compute 1708 with load 0.082981 by 4 LDB: Partitioning compute 1712 with load 0.025603 by 2 LDB: Partitioning compute 1722 with load 0.030732 by 2 LDB: Partitioning compute 95 with load 0.058092 by 3 LDB: Partitioning compute 410 with load 0.091467 by 4 LDB: Partitioning compute 414 with load 0.027254 by 2 LDB: Partitioning compute 424 with load 0.035099 by 2 LDB: Partitioning compute 162 with load 0.049271 by 3 LDB: Partitioning compute 1884 with load 0.069114 by 3 LDB: Partitioning compute 1898 with load 0.026023 by 2 LDB: Partitioning compute 137 with load 0.051760 by 3 LDB: Partitioning compute 1334 with load 0.074995 by 4 LDB: Partitioning compute 1348 with load 0.030498 by 2 LDB: Partitioning compute 93 with load 0.058215 by 3 LDB: Partitioning compute 366 with load 0.080721 by 4 LDB: Partitioning compute 380 with load 0.030657 by 2 LDB: Partitioning compute 158 with load 0.057370 by 3 LDB: Partitioning compute 1796 with load 0.084702 by 4 LDB: Partitioning compute 1800 with load 0.025779 by 2 LDB: Partitioning compute 1810 with load 0.031488 by 2 LDB: Partitioning compute 99 with load 0.053864 by 3 LDB: Partitioning compute 498 with load 0.065938 by 3 LDB: Partitioning compute 512 with load 0.032252 by 2 LDB: Partitioning compute 138 with load 0.048354 by 3 LDB: Partitioning compute 1356 with load 0.075424 by 4 LDB: Partitioning compute 1370 with load 0.033026 by 2 LDB: Partitioning compute 149 with load 0.058523 by 3 LDB: Partitioning compute 1598 with load 0.085857 by 4 LDB: Partitioning compute 1602 with load 0.026077 by 2 LDB: Partitioning compute 1612 with load 0.028886 by 2 LDB: Partitioning compute 129 with load 0.051159 by 3 LDB: Partitioning compute 1158 with load 0.078988 by 4 LDB: Partitioning compute 1172 with load 0.031565 by 2 LDB: Partitioning compute 156 with load 0.051008 by 3 LDB: Partitioning compute 1752 with load 0.069450 by 3 LDB: Partitioning compute 1766 with load 0.024812 by 2 LDB: Partitioning compute 167 with load 0.050169 by 3 LDB: Partitioning compute 1994 with load 0.073457 by 4 LDB: Partitioning compute 2008 with load 0.025722 by 2 LDB: Partitioning compute 86 with load 0.057453 by 3 LDB: Partitioning compute 212 with load 0.085063 by 4 LDB: Partitioning compute 216 with load 0.025278 by 2 LDB: Partitioning compute 226 with load 0.038943 by 2 LDB: Partitioning compute 121 with load 0.061413 by 3 LDB: Partitioning compute 982 with load 0.083882 by 4 LDB: Partitioning compute 986 with load 0.026931 by 2 LDB: Partitioning compute 996 with load 0.030414 by 2 LDB: Partitioning compute 135 with load 0.049431 by 3 LDB: Partitioning compute 1290 with load 0.071871 by 4 LDB: Partitioning compute 1304 with load 0.028757 by 2 LDB: Partitioning compute 94 with load 0.046063 by 2 LDB: Partitioning compute 388 with load 0.070401 by 3 LDB: Partitioning compute 402 with load 0.026002 by 2 LDB: Partitioning compute 142 with load 0.043319 by 2 LDB: Partitioning compute 1444 with load 0.072282 by 4 LDB: Partitioning compute 1458 with load 0.025122 by 2 LDB: Partitioning compute 100 with load 0.045852 by 2 LDB: Partitioning compute 520 with load 0.079856 by 4 LDB: Partitioning compute 534 with load 0.031461 by 2 LDB: Partitioning compute 163 with load 0.048623 by 3 LDB: Partitioning compute 1906 with load 0.069351 by 3 LDB: Partitioning compute 155 with load 0.052535 by 3 LDB: Partitioning compute 1730 with load 0.073741 by 4 LDB: Partitioning compute 1734 with load 0.023732 by 2 LDB: Partitioning compute 1744 with load 0.026209 by 2 LDB: Partitioning compute 115 with load 0.047458 by 3 LDB: Partitioning compute 850 with load 0.075366 by 4 LDB: Partitioning compute 864 with load 0.028032 by 2 LDB: Partitioning compute 97 with load 0.054305 by 3 LDB: Partitioning compute 454 with load 0.083072 by 4 LDB: Partitioning compute 458 with load 0.023579 by 2 LDB: Partitioning compute 468 with load 0.026948 by 2 LDB: Partitioning compute 153 with load 0.049228 by 3 LDB: Partitioning compute 1686 with load 0.075035 by 4 LDB: Partitioning compute 1690 with load 0.024436 by 2 LDB: Partitioning compute 1700 with load 0.025528 by 2 LDB: Partitioning compute 125 with load 0.057358 by 3 LDB: Partitioning compute 1070 with load 0.071519 by 4 LDB: Partitioning compute 1084 with load 0.026570 by 2 LDB: Partitioning compute 160 with load 0.052097 by 3 LDB: Partitioning compute 1840 with load 0.084847 by 4 LDB: Partitioning compute 1854 with load 0.028166 by 2 LDB: Partitioning compute 104 with load 0.052694 by 3 LDB: Partitioning compute 608 with load 0.078453 by 4 LDB: Partitioning compute 622 with load 0.032584 by 2 LDB: Partitioning compute 132 with load 0.056503 by 3 LDB: Partitioning compute 1224 with load 0.087121 by 4 LDB: Partitioning compute 1228 with load 0.024197 by 2 LDB: Partitioning compute 1238 with load 0.030394 by 2 LDB: Partitioning compute 106 with load 0.049658 by 3 LDB: Partitioning compute 652 with load 0.076630 by 4 LDB: Partitioning compute 666 with load 0.024667 by 2 LDB: Partitioning compute 84 with load 0.051519 by 3 LDB: Partitioning compute 168 with load 0.079232 by 4 LDB: Partitioning compute 172 with load 0.024112 by 2 LDB: Partitioning compute 182 with load 0.033404 by 2 LDB: Partitioning compute 119 with load 0.041088 by 2 LDB: Partitioning compute 938 with load 0.061584 by 3 LDB: Partitioning compute 161 with load 0.056262 by 3 LDB: Partitioning compute 1862 with load 0.083694 by 4 LDB: Partitioning compute 1866 with load 0.024702 by 2 LDB: Partitioning compute 1876 with load 0.026277 by 2 LDB: Partitioning compute 126 with load 0.052910 by 3 LDB: Partitioning compute 1092 with load 0.073769 by 4 LDB: Partitioning compute 1096 with load 0.023815 by 2 LDB: Partitioning compute 1106 with load 0.029795 by 2 LDB: Partitioning compute 147 with load 0.052511 by 3 LDB: Partitioning compute 1554 with load 0.079613 by 4 LDB: Partitioning compute 1558 with load 0.025248 by 2 LDB: Partitioning compute 1568 with load 0.027391 by 2 LDB: Partitioning compute 140 with load 0.045021 by 2 LDB: Partitioning compute 1400 with load 0.066956 by 3 LDB: Partitioning compute 1414 with load 0.026848 by 2 LDB: Partitioning compute 85 with load 0.051383 by 3 LDB: Partitioning compute 190 with load 0.081673 by 4 LDB: Partitioning compute 194 with load 0.025857 by 2 LDB: Partitioning compute 204 with load 0.030740 by 2 LDB: Partitioning compute 105 with load 0.051946 by 3 LDB: Partitioning compute 630 with load 0.080539 by 4 LDB: Partitioning compute 644 with load 0.026130 by 2 LDB: Partitioning compute 127 with load 0.051955 by 3 LDB: Partitioning compute 1114 with load 0.072859 by 4 LDB: Partitioning compute 1128 with load 0.029653 by 2 LDB: Partitioning compute 98 with load 0.045147 by 2 LDB: Partitioning compute 476 with load 0.069167 by 3 LDB: Partitioning compute 490 with load 0.026232 by 2 LDB: Partitioning compute 133 with load 0.051356 by 3 LDB: Partitioning compute 1246 with load 0.079673 by 4 LDB: Partitioning compute 1250 with load 0.024060 by 2 LDB: Partitioning compute 1260 with load 0.034490 by 2 LDB: Increased migratable compute count from 2352 to 2855 LDB: Largest unpartitionable compute is 0.016043 LDB: ============== END OF LOAD BALANCING =============== 2.09643 LDB: =============== DONE WITH MIGRATION ================ 2.10183 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0127287 s/step 0.0736615 days/ns 3327.14 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.20347 LDB: ============== END OF LOAD BALANCING =============== 2.20365 LDB: =============== DONE WITH MIGRATION ================ 2.20464 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.60064 LDB: Largest compute 2885 load 0.025838 is 11.0% of average load 0.233864 LDB: Average compute 0.007947 is 3.4% of average load 0.233864 LDB: TIME 2.6036 LOAD: AVG 0.233864 MAX 0.392489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.14 MB LDB: TIME 2.61291 LOAD: AVG 0.233864 MAX 0.280636 PROXIES: TOTAL 1028 MAXPE 18 MAXPATCH 15 TorusLB MEM: 3327.14 MB LDB: ============== END OF LOAD BALANCING =============== 2.62011 LDB: =============== DONE WITH MIGRATION ================ 2.62511 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0123051 s/step 0.0712102 days/ns 3345.14 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.00113 LDB: Largest compute 3075 load 0.035421 is 11.9% of average load 0.297614 LDB: Average compute 0.010293 is 3.5% of average load 0.297614 LDB: TIME 3.00342 LOAD: AVG 0.297614 MAX 0.366063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3375.14 MB LDB: TIME 3.00463 LOAD: AVG 0.297614 MAX 0.366063 PROXIES: TOTAL 1028 MAXPE 18 MAXPATCH 15 RefineTorusLB MEM: 3375.14 MB LDB: TIME 3.04489 LOAD: AVG 0.297614 MAX 0.3139 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3375.14 MB LDB: ============== END OF LOAD BALANCING =============== 3.04829 LDB: =============== DONE WITH MIGRATION ================ 3.05121 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.00941135 s/step 0.0544638 days/ns 3375.14 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.41722 LDB: Largest compute 2875 load 0.035911 is 11.9% of average load 0.302852 LDB: Average compute 0.010374 is 3.4% of average load 0.302852 LDB: TIME 3.41941 LOAD: AVG 0.302852 MAX 0.348316 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3375.14 MB LDB: TIME 3.42159 LOAD: AVG 0.302852 MAX 0.348316 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3375.14 MB LDB: TIME 3.43174 LOAD: AVG 0.302852 MAX 0.319435 PROXIES: TOTAL 1141 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3375.14 MB LDB: ============== END OF LOAD BALANCING =============== 3.43432 LDB: =============== DONE WITH MIGRATION ================ 3.4366 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.0090638 s/step 0.0524525 days/ns 3375.14 MB memory Info: Benchmark time: 128 CPUs 0.00859388 s/step 0.0497331 days/ns 3375.14 MB memory Info: Benchmark time: 128 CPUs 0.00862283 s/step 0.0499006 days/ns 3375.14 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 0.004 seconds, 3567.855 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, 3567.855 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 65.0705 90.2422 191.766 90.2422 -167.369 640.115 191.766 640.115 250.615 GPRESSURE: 500 48.2431 127.365 367.891 29.4402 -126.489 541.307 59.4327 434.555 265.072 PRESSAVG: 500 78.2167 -14.1423 -37.2796 -14.1423 -77.5076 39.5772 -37.2796 39.5772 10.8276 GPRESSAVG: 500 78.9614 -15.6555 -39.3854 -14.129 -76.2644 38.5729 -36.0632 37.7461 10.3013 TIMING: 500 CPU: 4.83182, 0.00956615/step Wall: 4.83182, 0.00956615/step, 0.264398 hours remaining, 3567.855469 MB of memory in use. ENERGY: 500 1863.5659 10365.9703 6893.8853 78.3623 -67528.1206 -678.3202 0.0000 0.0000 22010.7916 -26993.8653 311.0456 -49004.6569 -26738.0823 310.7711 49.4391 62.2753 312456.2370 3.8456 4.3328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.004 seconds, 3592.258 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.002 seconds, 3592.258 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -309.73 -373.293 -218.38 -373.293 -227.36 -144.044 -218.38 -144.044 -746.924 GPRESSURE: 1000 -130.501 -439.802 -114.949 -390.472 -286.884 -139.715 -133.017 -82.9484 -746.431 PRESSAVG: 1000 85.8681 -37.7613 -29.1829 -37.7613 -48.33 -12.8322 -29.1829 -12.8322 -2.17348 GPRESSAVG: 1000 86.9628 -37.6201 -29.7304 -39.5424 -47.1496 -11.249 -29.0364 -11.2186 -2.05202 TIMING: 1000 CPU: 9.1598, 0.00865597/step Wall: 9.1598, 0.00865597/step, 0.238039 hours remaining, 3592.257812 MB of memory in use. ENERGY: 1000 1894.4816 10266.3214 6923.0795 84.5689 -67712.0781 -570.3326 0.0000 0.0000 22050.0105 -27063.9487 311.5998 -49113.9593 -26852.5719 311.3888 -428.0050 -387.9384 312553.9824 11.7882 12.5870 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 0.046 seconds, 3610.258 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.033 seconds, 3610.258 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 18.5487 257.329 -363.629 257.329 -75.9189 127.291 -363.629 127.291 680.357 GPRESSURE: 1500 72.7767 38.6784 -369.266 262.641 135.737 70.7308 -421.323 39.8576 544.687 PRESSAVG: 1500 56.5253 11.8884 -46.8743 11.8884 -112.399 -1.32672 -46.8743 -1.32672 -6.60314 GPRESSAVG: 1500 56.3967 9.27172 -46.4666 12.583 -113.168 0.754518 -46.8556 -0.376032 -5.10674 TIMING: 1500 CPU: 13.5274, 0.00873512/step Wall: 13.5274, 0.00873512/step, 0.239003 hours remaining, 3610.257812 MB of memory in use. ENERGY: 1500 1865.7479 10422.4293 6857.3035 80.8002 -67351.1701 -741.2201 0.0000 0.0000 21903.0223 -26963.0870 309.5227 -48866.1093 -26789.7551 311.5584 207.6622 251.0668 312003.4020 -20.8258 -20.6260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 16.9576 LDB: ============== END OF LOAD BALANCING =============== 16.9578 LDB: =============== DONE WITH MIGRATION ================ 16.9587 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17.3181 LDB: Largest compute 103 load 0.037761 is 12.7% of average load 0.297872 LDB: Average compute 0.010108 is 3.4% of average load 0.297872 LDB: TIME 17.3203 LOAD: AVG 0.297872 MAX 0.346532 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3610.26 MB LDB: TIME 17.3225 LOAD: AVG 0.297872 MAX 0.346532 PROXIES: TOTAL 1141 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3610.26 MB LDB: TIME 17.3287 LOAD: AVG 0.297872 MAX 0.314203 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3610.26 MB LDB: ============== END OF LOAD BALANCING =============== 17.3314 LDB: =============== DONE WITH MIGRATION ================ 17.3341 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.004 seconds, 3622.258 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.003 seconds, 3622.258 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 259.937 -145.836 94.1785 -145.836 86.8865 75.112 94.1785 75.112 -778.368 GPRESSURE: 2000 146.238 49.8214 32.5945 -219.452 185.129 204.018 -7.87759 -107.547 -712.782 PRESSAVG: 2000 -64.9651 2.42206 -24.0353 2.42206 -95.9773 12.1728 -24.0353 12.1728 8.28786 GPRESSAVG: 2000 -64.2077 -0.801546 -23.8533 2.86203 -96.7287 10.2355 -25.7301 11.5942 7.81811 TIMING: 2000 CPU: 17.8516, 0.00864839/step Wall: 17.8516, 0.00864839/step, 0.235428 hours remaining, 3622.257812 MB of memory in use. ENERGY: 2000 1856.1358 10467.6054 6886.4138 87.9753 -67633.0781 -731.9532 0.0000 0.0000 21960.0157 -27106.8854 310.3281 -49066.9010 -26950.2129 310.8927 -143.8481 -127.1387 312520.1133 -50.8848 -51.0394 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 0.005 seconds, 3640.258 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.002 seconds, 3640.258 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -556.844 -71.8487 -419.039 -71.8487 184.165 283.193 -419.039 283.193 457.586 GPRESSURE: 2500 -616.897 39.213 -282.374 58.1975 161.16 159.298 -307.165 281.806 547.69 PRESSAVG: 2500 -69.432 47.1715 -52.545 47.1715 -34.0989 34.0889 -52.545 34.0889 -10.9886 GPRESSAVG: 2500 -69.5235 47.0691 -51.874 47.2387 -34.1658 33.5757 -51.513 34.1978 -12.5523 TIMING: 2500 CPU: 22.1358, 0.00856841/step Wall: 22.1358, 0.00856841/step, 0.232061 hours remaining, 3640.257812 MB of memory in use. ENERGY: 2500 1800.4907 10375.5241 6891.5957 93.2110 -67617.3937 -689.7579 0.0000 0.0000 21852.8222 -27293.5079 308.8133 -49146.3301 -27135.8436 309.5824 28.3024 30.6510 311992.9158 -38.1732 -38.7472 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 0.011 seconds, 3646.258 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 -85.3409 138.812 435.778 138.812 38.903 -115.851 435.778 -115.851 147.055 GPRESSURE: 3000 16.0713 -10.0575 219.465 169.889 -9.02432 -127.66 332.606 -133.649 133.369 PRESSAVG: 3000 -63.3386 15.5225 -94.8721 15.5225 -42.761 29.8692 -94.8721 29.8692 2.20203 GPRESSAVG: 3000 -64.8447 13.8569 -97.2195 17.1628 -40.8553 30.0899 -97.4381 30.4418 3.15121 TIMING: 3000 CPU: 26.4386, 0.00860572/step Wall: 26.4386, 0.00860572/step, 0.231876 hours remaining, 3646.257812 MB of memory in use. ENERGY: 3000 1895.9201 10295.1555 6855.2132 97.0177 -67753.1666 -577.5521 0.0000 0.0000 21915.0883 -27272.3240 309.6932 -49187.4123 -27123.0519 310.1672 33.5390 46.8054 311454.0693 -34.6325 -34.1830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 30.7332 LDB: ============== END OF LOAD BALANCING =============== 30.7333 LDB: =============== DONE WITH MIGRATION ================ 30.7343 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31.0816 LDB: Largest compute 2882 load 0.039390 is 13.1% of average load 0.299828 LDB: Average compute 0.010194 is 3.4% of average load 0.299828 LDB: TIME 31.084 LOAD: AVG 0.299828 MAX 0.331525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3646.26 MB LDB: TIME 31.0864 LOAD: AVG 0.299828 MAX 0.331525 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3646.26 MB LDB: TIME 31.0908 LOAD: AVG 0.299828 MAX 0.316236 PROXIES: TOTAL 1134 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3646.26 MB LDB: ============== END OF LOAD BALANCING =============== 31.0927 LDB: =============== DONE WITH MIGRATION ================ 31.0955 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 0.004 seconds, 3658.258 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 475.807 215.142 97.5477 215.142 193.926 143.471 97.5477 143.471 -542.907 GPRESSURE: 3500 519.228 274.219 62.8191 245.028 285.117 89.7893 208.577 186.093 -649.808 PRESSAVG: 3500 -23.4232 0.219313 -67.0157 0.219314 -23.4909 25.4322 -67.0157 25.4322 0.200438 GPRESSAVG: 3500 -22.7136 -1.48385 -67.1623 0.598721 -24.3087 25.5932 -66.8509 28.28 1.91418 TIMING: 3500 CPU: 30.7616, 0.00864588/step Wall: 30.7616, 0.00864588/step, 0.231758 hours remaining, 3658.257812 MB of memory in use. ENERGY: 3500 1898.3661 10249.9173 6907.6008 78.1165 -67621.0428 -732.3385 0.0000 0.0000 21841.0125 -27378.3680 308.6464 -49219.3806 -27245.6086 309.7975 42.2754 51.5123 310697.3521 -15.5712 -15.0360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.004 seconds, 3664.258 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 -165.048 127.651 287.574 127.651 208.676 -238.936 287.574 -238.936 -379.045 GPRESSURE: 4000 -163.658 197.492 138.872 2.65325 170.306 -121.769 174.988 -197.246 -287.607 PRESSAVG: 4000 66.9159 -38.4158 -83.4082 -38.4158 132.798 52.4725 -83.4082 52.4725 -5.41835 GPRESSAVG: 4000 68.6864 -36.4884 -82.3127 -36.965 132.52 52.4853 -83.1794 53.0267 -7.6048 TIMING: 4000 CPU: 35.0512, 0.00857923/step Wall: 35.0512, 0.00857923/step, 0.22878 hours remaining, 3664.257812 MB of memory in use. ENERGY: 4000 1919.0012 10435.8791 6854.1071 82.8521 -67848.4032 -676.6753 0.0000 0.0000 21822.9183 -27410.3206 308.3907 -49233.2390 -27281.9165 309.6779 -111.8056 -93.6534 310352.5710 64.7652 64.5340 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 0.004 seconds, 3670.258 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 81.3397 239.421 93.9298 239.421 179.364 369.375 93.9298 369.375 -47.6792 GPRESSURE: 4500 91.152 124.331 103.994 98.0706 187.193 321.56 215.122 257.028 -8.39081 PRESSAVG: 4500 -41.7631 64.9765 -54.4312 64.9765 38.3562 10.7372 -54.4312 10.7372 -10.5852 GPRESSAVG: 4500 -43.8901 63.7871 -54.0932 63.324 37.7052 12.1833 -53.4254 10.8368 -11.8027 TIMING: 4500 CPU: 39.3254, 0.00854837/step Wall: 39.3254, 0.00854837/step, 0.226769 hours remaining, 3670.257812 MB of memory in use. ENERGY: 4500 1831.7196 10398.3495 6869.1202 85.4299 -67819.8797 -706.6830 0.0000 0.0000 21742.9886 -27598.9549 307.2612 -49341.9435 -27499.5865 309.2400 71.0082 89.9847 310284.6992 -4.6640 -5.9959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 44.4508 LDB: ============== END OF LOAD BALANCING =============== 44.451 LDB: =============== DONE WITH MIGRATION ================ 44.4519 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44.7951 LDB: Largest compute 586 load 0.038138 is 12.7% of average load 0.300257 LDB: Average compute 0.010210 is 3.4% of average load 0.300257 LDB: TIME 44.7982 LOAD: AVG 0.300257 MAX 0.326048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3670.26 MB LDB: TIME 44.7997 LOAD: AVG 0.300257 MAX 0.326048 PROXIES: TOTAL 1134 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3670.26 MB LDB: TIME 44.8041 LOAD: AVG 0.300257 MAX 0.316675 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3670.26 MB LDB: ============== END OF LOAD BALANCING =============== 44.8066 LDB: =============== DONE WITH MIGRATION ================ 44.8085 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 5000 TO 310 KELVIN. PRESSURE: 5000 236.938 114.855 -83.3505 114.855 246.968 232.514 -83.3505 232.514 251.191 GPRESSURE: 5000 280.111 94.9617 -105.786 186.136 239.295 267.768 -141.177 -55.645 324.186 PRESSAVG: 5000 67.3636 39.3234 -22.6157 39.3234 83.6041 55.2649 -22.6157 55.2649 -2.52399 GPRESSAVG: 5000 66.2279 40.5529 -22.3301 38.8535 84.9502 54.5233 -22.7851 53.571 -1.71245 TIMING: 5000 CPU: 43.615, 0.00857924/step Wall: 43.615, 0.00857923/step, 0.226396 hours remaining, 3682.257812 MB of memory 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 1865.0423 10304.7612 6870.5558 76.0914 -68221.1665 -468.8838 0.0000 0.0000 22054.2760 -27519.3235 311.6601 -49573.5995 -27200.0106 309.1929 245.0322 281.1974 309627.1379 49.4812 49.8219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.004 seconds, 3682.258 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES 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 154.336 -16.8157 -55.2935 -16.8157 553.79 -120.847 -55.2935 -120.847 135.454 GPRESSURE: 5500 150.084 -47.3141 -76.9526 -58.2698 598.591 -212.926 50.2295 -11.0581 102.864 PRESSAVG: 5500 182.906 14.1613 -37.0947 14.1613 75.9714 42.4358 -37.0947 42.4358 1.99474 GPRESSAVG: 5500 183.538 14.5013 -38.0755 14.3152 74.6308 43.6939 -36.4851 42.3605 2.87446 TIMING: 5500 CPU: 47.8992, 0.00856849/step Wall: 47.8992, 0.00856849/step, 0.224923 hours remaining, 3682.257812 MB of memory in use. ENERGY: 5500 1821.6545 10253.3719 6859.0529 97.8989 -67701.0698 -588.0773 0.0000 0.0000 22012.1486 -27245.0204 311.0648 -49257.1690 -27053.5133 310.8454 281.1933 283.8464 310755.5741 86.9572 87.0144 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 -49.9638 -286.261 94.9152 -286.261 341.882 32.2002 94.9152 32.2002 41.7637 GPRESSURE: 6000 43.0252 -315.122 261.24 -166.304 431.601 22.8451 54.4054 -71.8966 -73.5951 PRESSAVG: 6000 50.8301 55.0975 -23.8353 55.0975 61.267 58.4452 -23.8353 58.4452 -6.45544 GPRESSAVG: 6000 51.3679 55.1386 -25.1178 57.7149 62.1875 60.3359 -24.9447 59.0211 -5.83335 TIMING: 6000 CPU: 52.1657, 0.00853288/step Wall: 52.1657, 0.00853288/step, 0.222803 hours remaining, 3682.257812 MB of memory in use. ENERGY: 6000 1862.4022 10261.9952 6899.9259 83.3313 -67656.1615 -726.2793 0.0000 0.0000 22034.2230 -27240.5632 311.3767 -49274.7862 -27127.4754 310.4769 111.2271 133.6772 311063.7128 35.2139 35.9073 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 -23.8515 158.804 158.327 158.804 565.01 -156.693 158.327 -156.693 -179.494 GPRESSURE: 6500 -69.9506 290.55 134.647 -62.1768 660.162 -207.266 218.422 28.8961 -112.924 PRESSAVG: 6500 73.4581 53.2007 2.17703 53.2007 103.979 0.425053 2.17703 0.425053 -1.82947 GPRESSAVG: 6500 74.4318 52.2724 2.12302 51.989 103.434 -0.415207 1.82608 2.03082 -0.38819 TIMING: 6500 CPU: 56.4242, 0.008517/step Wall: 56.4242, 0.008517/step, 0.221205 hours remaining, 3688.257812 MB of memory in use. ENERGY: 6500 1882.1692 10414.9342 6942.2781 78.8594 -68175.8548 -456.6032 0.0000 0.0000 22067.3123 -27246.9048 311.8443 -49314.2171 -26878.5002 309.9132 120.5547 159.0958 311094.7172 58.5360 59.1591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 58.1371 LDB: ============== END OF LOAD BALANCING =============== 58.1373 LDB: =============== DONE WITH MIGRATION ================ 58.1382 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58.4759 LDB: Largest compute 3057 load 0.037126 is 12.4% of average load 0.298745 LDB: Average compute 0.010172 is 3.4% of average load 0.298745 LDB: TIME 58.479 LOAD: AVG 0.298745 MAX 0.329665 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3688.26 MB LDB: TIME 58.4807 LOAD: AVG 0.298745 MAX 0.329665 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3688.26 MB LDB: TIME 58.4856 LOAD: AVG 0.298745 MAX 0.314902 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3688.26 MB LDB: ============== END OF LOAD BALANCING =============== 58.4877 LDB: =============== DONE WITH MIGRATION ================ 58.4905 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 -64.6033 -5.07731 -22.4173 -5.07731 -12.9449 179.798 -22.4173 179.798 -473.083 GPRESSURE: 7000 141.659 -81.1833 -45.4289 -64.7436 -70.0128 83.1923 -60.76 417.145 -553.562 PRESSAVG: 7000 7.08246 34.7138 -34.3274 34.7138 -12.9954 2.66329 -34.3274 2.66329 4.80355 GPRESSAVG: 7000 5.97275 34.1826 -33.7903 34.5911 -14.2007 3.59564 -36.1082 2.15101 4.71645 TIMING: 7000 CPU: 61.4701, 0.0100919/step Wall: 61.4701, 0.0100919/step, 0.260707 hours remaining, 3694.257812 MB of memory in use. ENERGY: 7000 1906.7065 10313.8174 6904.2267 89.2998 -67712.0255 -682.8084 0.0000 0.0000 21926.9711 -27253.8125 309.8611 -49180.7835 -27032.4063 310.5466 -183.5437 -160.6385 311434.6974 -0.3698 -1.1705 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 607.856 70.2886 -151.086 70.2886 -78.6093 -2.44309 -151.086 -2.44309 -529.746 GPRESSURE: 7500 587.285 38.4242 -287.491 39.5638 56.29 -49.23 -113.693 -16.855 -549.91 PRESSAVG: 7500 31.6336 1.50865 -13.9177 1.50865 -40.2516 -90.302 -13.9177 -90.302 5.73617 GPRESSAVG: 7500 30.2549 0.695432 -13.6655 2.15752 -40.6811 -90.6484 -16.0047 -90.8114 5.97418 TIMING: 7500 CPU: 65.7706, 0.00860089/step Wall: 65.7706, 0.0086009/step, 0.220995 hours remaining, 3694.257812 MB of memory in use. ENERGY: 7500 1830.4277 10506.8387 6920.9458 79.9475 -67718.9936 -608.9231 0.0000 0.0000 21978.4790 -27011.2781 310.5890 -48989.7571 -26836.8934 310.7181 -0.1666 31.2216 311758.1551 -0.9606 -1.4840 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 426.413 171.575 -240.496 171.575 -270.848 383.133 -240.496 383.133 58.4871 GPRESSURE: 8000 300.232 153.207 -116.357 234.781 -56.3725 440.086 -365.867 559.261 119.997 PRESSAVG: 8000 -47.2381 17.1731 -53.3158 17.1731 -5.49232 -29.7115 -53.3158 -29.7115 -3.49293 GPRESSAVG: 8000 -48.2959 19.6559 -52.57 17.2724 -4.05582 -29.7633 -54.3044 -30.4793 -2.70793 TIMING: 8000 CPU: 70.0619, 0.00858261/step Wall: 70.0619, 0.00858261/step, 0.219333 hours remaining, 3706.257812 MB of memory in use. ENERGY: 8000 1884.2915 10422.8095 6869.2644 87.5018 -67568.0051 -721.6467 0.0000 0.0000 22112.8912 -26912.8934 312.4884 -49025.7846 -26703.3627 310.9011 71.3507 121.2854 310850.3783 -18.7411 -18.3532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 72.6349 LDB: ============== END OF LOAD BALANCING =============== 72.6351 LDB: =============== DONE WITH MIGRATION ================ 72.636 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72.9781 LDB: Largest compute 3075 load 0.037647 is 12.6% of average load 0.298175 LDB: Average compute 0.010181 is 3.4% of average load 0.298175 LDB: TIME 72.9805 LOAD: AVG 0.298175 MAX 0.326711 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.26 MB LDB: TIME 72.9829 LOAD: AVG 0.298175 MAX 0.326711 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3706.26 MB LDB: TIME 72.987 LOAD: AVG 0.298175 MAX 0.314395 PROXIES: TOTAL 1129 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3706.26 MB LDB: ============== END OF LOAD BALANCING =============== 72.9894 LDB: =============== DONE WITH MIGRATION ================ 72.9913 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 -606.537 -41.138 -86.9464 -41.138 -122.949 -9.36983 -86.9464 -9.36983 220.942 GPRESSURE: 8500 -489.035 -162.09 -113.256 -32.498 -86.8482 -131.763 -121.974 -115.325 114.41 PRESSAVG: 8500 -56.1696 -14.682 17.4584 -14.682 39.7223 -39.921 17.4584 -39.921 -7.63847 GPRESSAVG: 8500 -54.0624 -13.0824 18.1884 -14.697 41.0154 -41.3091 17.3621 -41.0478 -7.07932 TIMING: 8500 CPU: 74.3538, 0.00858391/step Wall: 74.3538, 0.00858391/step, 0.218174 hours remaining, 3706.257812 MB of memory in use. ENERGY: 8500 1896.2088 10390.5565 6877.4705 89.1993 -67652.9823 -580.2401 0.0000 0.0000 21947.7451 -27032.0421 310.1547 -48979.7872 -26893.1067 311.2018 -169.5149 -153.8242 311608.5943 -8.0286 -6.7088 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 -40.4245 163.748 421.527 163.748 -204.382 166.444 421.527 166.444 149.509 GPRESSURE: 9000 -177.913 162.642 385.921 -99.2298 -51.4703 125.74 344.042 247.506 190.343 PRESSAVG: 9000 -130.457 -34.4301 40.8896 -34.4301 -44.8758 -33.0536 40.8896 -33.0536 6.08844 GPRESSAVG: 9000 -130.277 -34.2868 38.9057 -32.7075 -43.9176 -33.2039 41.8768 -32.6103 5.16631 TIMING: 9000 CPU: 78.6181, 0.0085285/step Wall: 78.6181, 0.0085285/step, 0.215581 hours remaining, 3712.257812 MB of memory in use. ENERGY: 9000 1897.7517 10484.5016 6873.2522 89.3792 -67755.5198 -604.4447 0.0000 0.0000 21998.8141 -27016.2657 310.8764 -49015.0799 -26891.7036 311.0914 -31.7661 -13.0134 312557.5865 -56.4146 -56.3427 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 362.661 -210.637 -148.137 -210.637 207.425 -33.4991 -148.137 -33.4991 340.248 GPRESSURE: 9500 359.91 -296.506 -76.7357 -81.1143 409.732 -69.5941 -267.59 -85.2071 239.47 PRESSAVG: 9500 20.6617 -32.7686 34.5735 -32.7686 81.9709 -40.4723 34.5735 -40.4723 1.09129 GPRESSAVG: 9500 22.1001 -32.7171 35.3197 -33.6556 81.3589 -40.4712 34.2833 -42.0573 -1.31309 TIMING: 9500 CPU: 82.9098, 0.00858341/step Wall: 82.9098, 0.00858341/step, 0.215777 hours remaining, 3718.257812 MB of memory in use. ENERGY: 9500 1853.4416 10347.8358 6907.9703 81.1062 -67939.6125 -469.3029 0.0000 0.0000 21938.2070 -27280.3545 310.0199 -49218.5614 -27113.4423 310.9670 303.4447 336.3705 310871.0671 34.5746 34.0486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 86.344 LDB: ============== END OF LOAD BALANCING =============== 86.3441 LDB: =============== DONE WITH MIGRATION ================ 86.3459 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86.6879 LDB: Largest compute 98 load 0.039452 is 13.2% of average load 0.298485 LDB: Average compute 0.010170 is 3.4% of average load 0.298485 LDB: TIME 86.691 LOAD: AVG 0.298485 MAX 0.326947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.26 MB LDB: TIME 86.6926 LOAD: AVG 0.298485 MAX 0.326947 PROXIES: TOTAL 1129 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3718.26 MB LDB: TIME 86.697 LOAD: AVG 0.298485 MAX 0.314798 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3718.26 MB LDB: ============== END OF LOAD BALANCING =============== 86.699 LDB: =============== DONE WITH MIGRATION ================ 86.7026 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 1.32965 -140.563 -61.399 -140.563 874.027 -181.194 -61.399 -181.194 261.123 GPRESSURE: 10000 101.188 -122.283 -1.65294 -73.1416 831.631 -284.103 18.5532 -230.434 281.983 PRESSAVG: 10000 33.5196 30.8528 51.2121 30.8528 21.5791 -21.3715 51.2121 -21.3715 -2.59102 GPRESSAVG: 10000 32.616 32.6607 51.5023 29.6838 21.1709 -19.4095 49.9846 -23.2081 -2.16358 TIMING: 10000 CPU: 87.211, 0.00860244/step Wall: 87.211, 0.00860244/step, 0.215061 hours remaining, 3730.257812 MB of memory 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 1834.5904 10267.1644 6933.0236 88.6603 -68066.1200 -257.0542 0.0000 0.0000 21748.8236 -27450.9119 307.3436 -49199.7356 -27358.5698 310.5735 378.8268 404.9340 311521.0194 17.5026 17.2078 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 -182.861 -67.5072 247.771 -67.5072 -730.693 316.202 247.771 316.202 -196.875 GPRESSURE: 10500 -191.928 -221.294 218.718 -43.3157 -518.152 187.109 163.068 245.236 -304.675 PRESSAVG: 10500 -92.8697 -12.1605 -28.607 -12.1605 -64.9234 10.0659 -28.607 10.0659 3.02208 GPRESSAVG: 10500 -92.3975 -10.3334 -27.6964 -12.1289 -64.8771 12.2266 -27.9665 10.9297 3.32064 TIMING: 10500 CPU: 91.4634, 0.0085049/step Wall: 91.4634, 0.0085049/step, 0.211441 hours remaining, 3730.257812 MB of memory in use. ENERGY: 10500 1907.7164 10296.9243 6877.8360 79.9810 -67782.9226 -629.8211 0.0000 0.0000 22057.2817 -27193.0044 311.7026 -49250.2860 -26806.4157 307.3225 -370.1431 -338.2518 312513.6069 -51.5904 -51.3180 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 -474.187 55.1379 19.1463 55.1379 -382.339 235.48 19.1463 235.48 92.9054 GPRESSURE: 11000 -445.736 -90.264 -59.5732 105.365 -240.582 298.428 -149.307 310.885 29.0931 PRESSAVG: 11000 -66.256 -35.3063 -5.0201 -35.3063 -29.5962 79.4525 -5.0201 79.4525 7.47677 GPRESSAVG: 11000 -68.4635 -35.4721 -6.93511 -36.2029 -30.183 77.6142 -3.77611 80.6287 6.67664 TIMING: 11000 CPU: 95.7307, 0.00853443/step Wall: 95.7307, 0.00853443/step, 0.21099 hours remaining, 3730.257812 MB of memory in use. ENERGY: 11000 1883.5692 10210.6600 6891.6791 92.0147 -67786.1947 -648.4553 0.0000 0.0000 21927.4444 -27429.2828 309.8678 -49356.7272 -27259.3349 310.0082 -254.5403 -219.0748 311041.8193 -29.4584 -30.6566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 100.002 LDB: ============== END OF LOAD BALANCING =============== 100.002 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 100.004 LDB: ============= START OF LOAD BALANCING ============== 100.349 LDB: Largest compute 2866 load 0.036612 is 12.2% of average load 0.299883 LDB: Average compute 0.010180 is 3.4% of average load 0.299883 LDB: TIME 100.352 LOAD: AVG 0.299883 MAX 0.326417 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.26 MB LDB: TIME 100.354 LOAD: AVG 0.299883 MAX 0.326417 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3730.26 MB LDB: TIME 100.358 LOAD: AVG 0.299883 MAX 0.315718 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3730.26 MB LDB: ============== END OF LOAD BALANCING =============== 100.36 LDB: =============== DONE WITH MIGRATION ================ 100.363 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 -544.776 237.754 -19.0117 237.754 -270.337 215.854 -19.0117 215.854 -244.599 GPRESSURE: 11500 -554.974 209.085 70.2409 274.2 -294.019 154.841 -166.672 282.397 -221.816 PRESSAVG: 11500 11.956 -3.5033 -22.1676 -3.5033 56.7997 -6.83458 -22.1676 -6.83458 3.10813 GPRESSAVG: 11500 14.2352 -4.35502 -21.1985 -5.81316 56.3655 -6.82399 -22.7898 -7.47443 3.22518 TIMING: 11500 CPU: 100.017, 0.00857356/step Wall: 100.017, 0.00857356/step, 0.210767 hours remaining, 3730.257812 MB of memory in use. ENERGY: 11500 1852.2184 10252.0380 6890.4684 88.7793 -67934.6386 -592.1378 0.0000 0.0000 21766.0824 -27677.1899 307.5875 -49443.2723 -27596.0170 310.1719 -353.2374 -356.9363 311816.1606 23.9546 24.6086 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 -602.611 -21.7876 271.082 -21.7876 -566.681 3.17818 271.082 3.17818 -90.0213 GPRESSURE: 12000 -623.064 43.9936 222.174 100.834 -561.819 118.251 397.94 31.0623 68.8897 PRESSAVG: 12000 -33.0834 -29.6258 13.2493 -29.6258 -12.6107 67.728 13.2493 67.728 8.51529 GPRESSAVG: 12000 -32.3248 -30.3998 14.3418 -28.8041 -14.0439 68.0298 14.1923 67.8226 8.85865 TIMING: 12000 CPU: 104.271, 0.00850645/step Wall: 104.271, 0.00850645/step, 0.207935 hours remaining, 3730.257812 MB of memory in use. ENERGY: 12000 1872.4845 10355.4497 6877.5380 83.3913 -67875.6310 -701.3208 0.0000 0.0000 21974.3512 -27413.7371 310.5307 -49388.0883 -27180.2497 308.8263 -419.7710 -371.9976 310034.8343 -12.3929 -12.5033 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 -254.432 -135.855 403.122 -135.855 -892.18 -38.8066 403.122 -38.8066 -799.866 GPRESSURE: 12500 -340.41 -85.2415 298.464 -241.484 -922.366 -131.141 511.207 159.115 -724.244 PRESSAVG: 12500 15.1634 23.0188 104.394 23.0188 24.8589 23.3126 104.394 23.3126 1.64755 GPRESSAVG: 12500 16.1178 23.0959 105.473 22.7994 25.9134 22.3348 103.284 22.6902 0.894795 TIMING: 12500 CPU: 108.588, 0.00863378/step Wall: 108.588, 0.00863378/step, 0.209849 hours remaining, 3730.257812 MB of memory in use. ENERGY: 12500 1890.1034 10466.3567 6875.7104 82.6804 -67524.9880 -839.8167 0.0000 0.0000 21760.4233 -27289.5304 307.5075 -49049.9538 -27221.8745 309.2368 -648.8257 -662.3399 312666.7785 13.8900 14.3087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 113.707 LDB: ============== END OF LOAD BALANCING =============== 113.707 LDB: =============== DONE WITH MIGRATION ================ 113.708 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 114.051 LDB: Largest compute 2890 load 0.038207 is 12.7% of average load 0.300622 LDB: Average compute 0.010201 is 3.4% of average load 0.300622 LDB: TIME 114.055 LOAD: AVG 0.300622 MAX 0.334449 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.26 MB LDB: TIME 114.056 LOAD: AVG 0.300622 MAX 0.334449 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3730.26 MB LDB: TIME 114.06 LOAD: AVG 0.300622 MAX 0.317106 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3730.26 MB LDB: ============== END OF LOAD BALANCING =============== 114.063 LDB: =============== DONE WITH MIGRATION ================ 114.066 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 183.902 277.603 537.866 277.603 -376.155 58.7369 537.866 58.7369 -423.902 GPRESSURE: 13000 169.969 175.272 713.159 309.332 -410.439 -12.3116 340.188 -18.4817 -381.484 PRESSAVG: 13000 36.5154 24.2041 70.7829 24.2041 14.4775 -30.4221 70.7829 -30.4221 -12.3221 GPRESSAVG: 13000 36.1752 23.4446 69.2221 22.7589 14.4279 -29.9698 73.7382 -30.0515 -12.7957 TIMING: 13000 CPU: 112.875, 0.00857538/step Wall: 112.875, 0.00857538/step, 0.207238 hours remaining, 3730.257812 MB of memory in use. ENERGY: 13000 1864.2851 10371.6477 6866.5383 92.4204 -67688.3926 -642.2874 0.0000 0.0000 21887.5659 -27248.2225 309.3042 -49135.7884 -27102.3939 310.2213 -205.3849 -207.3182 311377.6866 12.8903 12.6025 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 -110.222 -392.829 264.596 -392.829 338.96 -88.2761 264.596 -88.2761 513.427 GPRESSURE: 13500 -6.65185 -332.594 334.806 -351.181 242.626 -223.916 150.034 -128.267 562.656 PRESSAVG: 13500 59.7509 22.2323 9.03205 22.2323 13.3429 59.852 9.03205 59.852 3.7881 GPRESSAVG: 13500 61.228 23.4929 9.66655 23.0533 13.7493 61.2391 9.61761 58.2933 3.48784 TIMING: 13500 CPU: 117.151, 0.00855201/step Wall: 117.151, 0.00855201/step, 0.205486 hours remaining, 3730.257812 MB of memory in use. ENERGY: 13500 1876.4813 10368.4367 6814.0680 83.1890 -67870.5369 -606.9525 0.0000 0.0000 21949.5058 -27385.8086 310.1795 -49335.3144 -27175.7723 309.9544 247.3882 266.2101 310467.3663 25.6273 26.1550 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 -227.008 465.376 415.891 465.376 -185.099 -154.66 415.891 -154.66 368.373 GPRESSURE: 14000 -251.008 473.359 164.177 433.543 -172.128 -170.953 355.234 -270.938 370.813 PRESSAVG: 14000 -40.0612 32.7966 -3.54139 32.7966 82.7493 24.9058 -3.54139 24.9058 -11.7715 GPRESSAVG: 14000 -40.3395 30.4287 -2.53616 32.6709 83.8497 27.2591 -4.1762 24.7412 -10.8891 TIMING: 14000 CPU: 121.427, 0.00855145/step Wall: 121.427, 0.00855145/step, 0.204285 hours remaining, 3730.257812 MB of memory in use. ENERGY: 14000 1853.9892 10381.2908 6854.7922 91.9467 -67942.8303 -460.4282 0.0000 0.0000 21731.7449 -27489.4948 307.1023 -49221.2397 -27449.2244 310.6410 -14.5779 -17.4411 311746.8531 10.3055 10.8737 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 408.695 -2.0701 38.2048 -2.0701 95.5606 -125.733 38.2048 -125.733 419.345 GPRESSURE: 14500 451.766 -6.65479 49.0068 58.8712 107.364 -17.1133 112.962 -61.1324 454.273 PRESSAVG: 14500 11.4311 -26.6442 69.1216 -26.6442 -19.9255 -21.3163 69.1216 -21.3163 -2.4139 GPRESSAVG: 14500 11.9252 -24.5985 69.585 -30.3869 -21.5066 -18.5011 67.7851 -22.6017 -3.01097 TIMING: 14500 CPU: 125.768, 0.00868169/step Wall: 125.768, 0.0086817/step, 0.20619 hours remaining, 3736.257812 MB of memory in use. ENERGY: 14500 1894.3371 10230.2749 6845.4579 78.2109 -67781.7515 -591.0842 0.0000 0.0000 21869.6635 -27454.8914 309.0513 -49324.5549 -27339.8915 309.7944 307.8667 337.8010 311170.0319 -3.6361 -4.1974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 127.481 LDB: ============== END OF LOAD BALANCING =============== 127.481 LDB: =============== DONE WITH MIGRATION ================ 127.482 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 127.825 LDB: Largest compute 798 load 0.038750 is 12.9% of average load 0.299318 LDB: Average compute 0.010168 is 3.4% of average load 0.299318 LDB: TIME 127.828 LOAD: AVG 0.299318 MAX 0.331248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.26 MB LDB: TIME 127.83 LOAD: AVG 0.299318 MAX 0.331248 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3736.26 MB LDB: TIME 127.834 LOAD: AVG 0.299318 MAX 0.31567 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3736.26 MB LDB: ============== END OF LOAD BALANCING =============== 127.836 LDB: =============== DONE WITH MIGRATION ================ 127.839 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 46.8046 22.4014 32.9247 22.4014 331.193 375.367 32.9247 375.367 -670.913 GPRESSURE: 15000 110.543 64.9342 -179.299 172.99 267.731 343.728 -54.6321 237.126 -671.947 PRESSAVG: 15000 9.57073 41.1642 100.483 41.1642 43.4019 12.2997 100.483 12.2997 -20.1911 GPRESSAVG: 15000 9.21753 40.6412 101.322 42.7884 43.0887 11.473 99.6332 11.4074 -19.0589 TIMING: 15000 CPU: 130.081, 0.00862602/step Wall: 130.081, 0.00862602/step, 0.20367 hours remaining, 3742.257812 MB of memory 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 1814.9957 10255.6710 6859.5395 81.3531 -68002.5990 -632.9261 0.0000 0.0000 21792.2126 -27831.7534 307.9568 -49623.9660 -27703.0735 308.5506 -97.6385 -97.8912 310591.9376 10.9272 11.0824 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 55.0481 39.0417 350.788 39.0417 127.657 -78.2967 350.788 -78.2967 1066.85 GPRESSURE: 15500 224.646 -32.939 215.878 143.931 47.7934 -0.915515 138.416 84.3303 1013.69 PRESSAVG: 15500 -8.72078 63.7173 101.049 63.7173 28.7265 22.938 101.049 22.938 0.753973 GPRESSAVG: 15500 -9.01418 64.3012 101.094 63.2004 28.3501 21.8906 101.86 24.6482 2.75927 TIMING: 15500 CPU: 134.367, 0.00857155/step Wall: 134.367, 0.00857155/step, 0.201193 hours remaining, 3742.257812 MB of memory in use. ENERGY: 15500 1849.4116 10229.3062 6837.8667 81.5118 -67933.2112 -524.5328 0.0000 0.0000 21951.0606 -27508.5870 310.2015 -49459.6477 -27316.6988 308.0230 416.5188 428.7084 310847.2337 6.9199 7.3651 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 -84.3497 222.326 -134.633 222.326 568.234 -192.162 -134.633 -192.162 -265.848 GPRESSURE: 16000 -149.977 232.857 -39.7447 96.788 624.863 -309.335 -260.514 -175.713 -145.224 PRESSAVG: 16000 -60.7358 0.270239 74.4366 0.270239 -96.6594 17.3572 74.4366 17.3572 14.7812 GPRESSAVG: 16000 -58.2459 1.65218 72.8367 -1.60241 -96.4221 16.8618 73.5202 16.5939 16.824 TIMING: 16000 CPU: 138.647, 0.00856142/step Wall: 138.647, 0.00856142/step, 0.199766 hours remaining, 3742.257812 MB of memory in use. ENERGY: 16000 1876.7369 10375.7501 6898.7809 91.1684 -67871.9678 -622.3616 0.0000 0.0000 21912.8609 -27339.0321 309.6617 -49251.8929 -27144.1754 309.0022 72.6787 109.8872 310638.1761 -47.5380 -45.9480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 141.22 LDB: ============== END OF LOAD BALANCING =============== 141.221 LDB: =============== DONE WITH MIGRATION ================ 141.222 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 141.563 LDB: Largest compute 2882 load 0.037215 is 12.4% of average load 0.300042 LDB: Average compute 0.010201 is 3.4% of average load 0.300042 LDB: TIME 141.566 LOAD: AVG 0.300042 MAX 0.328054 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.26 MB LDB: TIME 141.568 LOAD: AVG 0.300042 MAX 0.328054 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3742.26 MB LDB: TIME 141.572 LOAD: AVG 0.300042 MAX 0.316193 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3742.26 MB LDB: ============== END OF LOAD BALANCING =============== 141.575 LDB: =============== DONE WITH MIGRATION ================ 141.577 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 -169.891 131.603 113.41 131.603 -47.8953 -470.789 113.41 -470.789 -409.078 GPRESSURE: 16500 -302.127 155.795 101.688 52.4499 -59.9406 -425.874 209.54 -417.083 -273.491 PRESSAVG: 16500 17.7683 4.19225 39.4547 4.19225 66.2121 -24.9035 39.4547 -24.9035 3.91401 GPRESSAVG: 16500 17.2569 5.71933 37.9245 2.49829 65.2966 -23.1645 39.8879 -26.5006 5.47899 TIMING: 16500 CPU: 142.94, 0.00858609/step Wall: 142.94, 0.00858609/step, 0.19915 hours remaining, 3742.257812 MB of memory in use. ENERGY: 16500 1870.8915 10480.7422 6901.4717 88.4732 -67642.6043 -749.7417 0.0000 0.0000 21870.9709 -27179.7964 309.0697 -49050.7674 -27061.0107 310.8331 -208.9546 -211.8526 310761.8815 29.2981 29.3442 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 -190.723 -68.8007 77.5207 -68.8007 -242.986 -337.379 77.5207 -337.379 -573.793 GPRESSURE: 17000 -305.21 -26.9904 22.8929 32.9229 -10.8178 -341.309 59.2002 -389.066 -572.445 PRESSAVG: 17000 59.6829 -13.5738 -16.6099 -13.5738 81.096 14.0313 -16.6099 14.0313 -0.271614 GPRESSAVG: 17000 59.3833 -11.7465 -14.9617 -10.8311 81.8372 12.2888 -15.7965 13.4346 -2.27593 TIMING: 17000 CPU: 147.212, 0.00854414/step Wall: 147.212, 0.00854414/step, 0.19699 hours remaining, 3742.257812 MB of memory in use. ENERGY: 17000 1874.9310 10408.5499 6875.2106 80.7426 -67576.7691 -842.3175 0.0000 0.0000 21960.1308 -27219.5216 310.3297 -49179.6524 -27034.0079 310.3373 -335.8337 -296.1575 310660.2279 46.8358 46.3149 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 92.1979 77.3562 175.719 77.3562 75.559 -473.867 175.719 -473.867 -452.155 GPRESSURE: 17500 78.36 133.799 171.138 -94.7685 55.1523 -400.187 119.819 -225.896 -363.006 PRESSAVG: 17500 -27.6143 57.7731 -44.6664 57.7731 11.2945 80.0069 -44.6664 80.0069 -4.40254 GPRESSAVG: 17500 -27.0756 57.5046 -44.1442 57.1918 11.2036 80.7215 -44.8149 79.1202 -3.14257 TIMING: 17500 CPU: 151.484, 0.00854378/step Wall: 151.484, 0.00854378/step, 0.195795 hours remaining, 3742.257812 MB of memory in use. ENERGY: 17500 1882.6507 10505.6197 6890.9508 83.2139 -68039.7730 -590.3349 0.0000 0.0000 22068.2991 -27199.3736 311.8583 -49267.6727 -27019.3046 310.5254 -94.7994 -76.4980 310386.2659 -6.9074 -6.3382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 154.901 LDB: ============== END OF LOAD BALANCING =============== 154.902 LDB: =============== DONE WITH MIGRATION ================ 154.902 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 155.243 LDB: Largest compute 2866 load 0.038536 is 12.9% of average load 0.298915 LDB: Average compute 0.010196 is 3.4% of average load 0.298915 LDB: TIME 155.247 LOAD: AVG 0.298915 MAX 0.323061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.26 MB LDB: TIME 155.248 LOAD: AVG 0.298915 MAX 0.323061 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3742.26 MB LDB: TIME 155.252 LOAD: AVG 0.298915 MAX 0.315267 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3742.26 MB LDB: ============== END OF LOAD BALANCING =============== 155.254 LDB: =============== DONE WITH MIGRATION ================ 155.258 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 -645.577 106.704 -682.624 106.704 -336.56 45.9088 -682.624 45.9088 284.877 GPRESSURE: 18000 -822.989 -12.0415 -726.881 79.9103 -269.782 8.48421 -285.49 84.0301 390.772 PRESSAVG: 18000 -42.3393 59.8674 -43.1785 59.8674 54.5296 -13.0913 -43.1785 -13.0913 -0.998435 GPRESSAVG: 18000 -41.7261 58.5323 -40.8006 61.2819 53.9763 -12.3242 -42.9909 -14.1855 0.0922241 TIMING: 18000 CPU: 155.787, 0.0086056/step Wall: 155.787, 0.0086056/step, 0.196016 hours remaining, 3742.257812 MB of memory in use. ENERGY: 18000 1889.7443 10342.2589 6867.3546 75.7259 -67852.0387 -613.3295 0.0000 0.0000 22111.0932 -27179.1911 312.4630 -49290.2844 -26984.1803 311.4146 -232.4200 -233.9996 312368.0528 3.7306 4.1141 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 -336.636 128.887 67.37 128.887 -884.163 113.743 67.37 113.743 -187.245 GPRESSURE: 18500 -441.2 112.011 71.011 119.434 -725.718 258.483 117.452 152.282 -176.559 PRESSAVG: 18500 -58.9673 73.2457 -5.00739 73.2457 -8.73116 45.5752 -5.00739 45.5752 -29.5772 GPRESSAVG: 18500 -58.2145 72.6753 -4.31322 73.3244 -12.1282 45.4785 -4.92039 45.7655 -28.8524 TIMING: 18500 CPU: 160.027, 0.00848049/step Wall: 160.027, 0.00848049/step, 0.191989 hours remaining, 3742.257812 MB of memory in use. ENERGY: 18500 1885.3704 10248.0655 6835.7569 71.7199 -67666.3866 -766.2997 0.0000 0.0000 21710.4766 -27681.2969 306.8017 -49391.7735 -27561.1387 309.1403 -469.3478 -447.8258 310918.4129 -32.4252 -33.0650 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 -65.5954 72.0087 -45.0169 72.0087 393.278 -3.62066 -45.0169 -3.62066 259.266 GPRESSURE: 19000 37.3785 55.7984 16.1357 -17.641 457.723 88.606 -12.8802 -35.465 184.483 PRESSAVG: 19000 21.7272 35.7903 25.645 35.7903 39.2044 18.3625 25.645 18.3625 7.38628 GPRESSAVG: 19000 22.6147 34.6979 25.8421 34.8974 39.0243 17.2276 25.2986 20.0349 9.15851 TIMING: 19000 CPU: 164.291, 0.0085263/step Wall: 164.291, 0.0085263/step, 0.191842 hours remaining, 3748.257812 MB of memory in use. ENERGY: 19000 1822.1405 10188.3645 6864.7831 81.1793 -67806.0733 -781.3224 0.0000 0.0000 22043.6243 -27587.3040 311.5096 -49630.9283 -27342.8983 308.1412 195.6497 226.5283 310461.1543 22.7726 23.5992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 168.575 LDB: ============== END OF LOAD BALANCING =============== 168.575 LDB: =============== DONE WITH MIGRATION ================ 168.576 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 168.918 LDB: Largest compute 2890 load 0.041766 is 13.9% of average load 0.299557 LDB: Average compute 0.010197 is 3.4% of average load 0.299557 LDB: TIME 168.92 LOAD: AVG 0.299557 MAX 0.323506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.26 MB LDB: TIME 168.923 LOAD: AVG 0.299557 MAX 0.323506 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.26 MB LDB: TIME 168.926 LOAD: AVG 0.299557 MAX 0.31581 PROXIES: TOTAL 1121 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.26 MB LDB: ============== END OF LOAD BALANCING =============== 168.928 LDB: =============== DONE WITH MIGRATION ================ 168.931 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 131.19 251.472 155.459 251.472 228.728 -457.228 155.459 -457.228 -507.992 GPRESSURE: 19500 287.608 231.448 255.557 183.054 39.6941 -487.714 -6.07848 -455.051 -421.751 PRESSAVG: 19500 108.843 36.9886 36.9028 36.9886 84.5472 26.7991 36.9028 26.7991 21.9365 GPRESSAVG: 19500 107.562 35.4087 36.5793 37.3125 85.2594 27.4198 38.625 28.0063 20.2872 TIMING: 19500 CPU: 168.595, 0.0086094/step Wall: 168.595, 0.0086094/step, 0.192516 hours remaining, 3748.257812 MB of memory in use. ENERGY: 19500 1850.3027 10359.8342 6862.5278 88.2942 -67689.4182 -747.4621 0.0000 0.0000 22036.5139 -27239.4075 311.4091 -49275.9214 -27020.4987 308.7119 -49.3581 -31.4829 310104.5689 71.7755 71.0361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20000 TO 310 KELVIN. PRESSURE: 20000 133.503 -2.33175 -128.813 -2.33175 592.998 44.3348 -128.813 44.3348 464.521 GPRESSURE: 20000 135.233 -102.168 -143.466 -123.281 590.003 -96.1753 44.5971 64.13 508.361 PRESSAVG: 20000 220.593 12.9817 70.4242 12.9817 71.7414 19.2068 70.4242 19.2068 1.32967 GPRESSAVG: 20000 220.326 10.8214 69.1299 15.0003 72.547 18.2308 71.5325 18.3964 0.822202 TIMING: 20000 CPU: 172.896, 0.00860085/step Wall: 172.896, 0.00860085/step, 0.19113 hours remaining, 3748.257812 MB of memory 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 1863.3698 10238.3641 6891.1507 77.3911 -67976.1671 -629.5191 0.0000 0.0000 22100.1942 -27435.2162 312.3090 -49535.4105 -27176.8224 310.0630 397.0075 411.1991 310084.3470 97.8881 97.8984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20500 TO 310 KELVIN. PRESSURE: 20500 257.906 85.9042 48.5019 85.9042 -328.137 162.689 48.5019 162.689 301.965 GPRESSURE: 20500 242.412 -1.9651 57.3625 6.43581 -208.252 47.5662 3.45825 118.908 370.33 PRESSAVG: 20500 70.4477 68.0152 45.0476 68.0152 -3.31083 24.2886 45.0476 24.2886 3.38862 GPRESSAVG: 20500 71.6118 67.9843 42.6059 68.7379 -7.06874 22.6167 45.875 22.3155 4.44339 TIMING: 20500 CPU: 177.176, 0.00855992/step Wall: 177.176, 0.00855992/step, 0.189032 hours remaining, 3748.257812 MB of memory in use. ENERGY: 20500 1873.8583 10373.4756 6815.9414 83.7820 -67780.9277 -801.9052 0.0000 0.0000 22173.6436 -27262.1321 313.3470 -49435.7757 -26920.6445 307.7451 77.2447 134.8298 308706.7955 23.5085 22.9955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 182.323 LDB: ============== END OF LOAD BALANCING =============== 182.323 LDB: =============== DONE WITH MIGRATION ================ 182.324 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 182.664 LDB: Largest compute 103 load 0.040752 is 13.6% of average load 0.299823 LDB: Average compute 0.010227 is 3.4% of average load 0.299823 LDB: TIME 182.667 LOAD: AVG 0.299823 MAX 0.327554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.26 MB LDB: TIME 182.67 LOAD: AVG 0.299823 MAX 0.327554 PROXIES: TOTAL 1121 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.26 MB LDB: TIME 182.672 LOAD: AVG 0.299823 MAX 0.315963 PROXIES: TOTAL 1121 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.26 MB LDB: ============== END OF LOAD BALANCING =============== 182.676 LDB: =============== DONE WITH MIGRATION ================ 182.678 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 -173.655 -125.192 -118.633 -125.192 -605.453 -295.295 -118.633 -295.295 -365.159 GPRESSURE: 21000 -106.873 -208.87 -188.346 -96.4145 -598.177 -366.315 -179.892 -179.376 -394.452 PRESSAVG: 21000 32.6376 43.471 23.749 43.471 19.0036 6.53928 23.749 6.53928 3.81084 GPRESSAVG: 21000 32.6844 42.7975 22.8946 45.3306 17.6375 7.43082 24.867 8.33669 4.6181 TIMING: 21000 CPU: 181.488, 0.00862575/step Wall: 181.488, 0.00862575/step, 0.189287 hours remaining, 3748.257812 MB of memory in use. ENERGY: 21000 1899.8115 10545.7853 6937.8687 81.4337 -67920.9691 -651.4884 0.0000 0.0000 21938.4750 -27169.0833 310.0237 -49107.5582 -26984.6540 310.6276 -381.4223 -366.5005 309962.5337 18.4840 18.3133 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 -57.9732 -91.4789 -88.2605 -91.4789 -117.823 50.8496 -88.2605 50.8496 259.685 GPRESSURE: 21500 -144.916 -51.4923 -106.384 -27.6475 14.648 23.5725 -124.55 180.463 276.13 PRESSAVG: 21500 102.792 82.0016 30.0361 82.0016 11.224 -28.9925 30.0361 -28.9925 9.0686 GPRESSAVG: 21500 102.963 82.7717 29.127 81.3776 11.2981 -29.5961 29.9248 -29.6833 8.00513 TIMING: 21500 CPU: 185.724, 0.00847013/step Wall: 185.724, 0.00847013/step, 0.184696 hours remaining, 3748.257812 MB of memory in use. ENERGY: 21500 1818.0566 10357.9726 6906.5159 76.8925 -67988.2245 -619.7484 0.0000 0.0000 21780.8604 -27667.6750 307.7963 -49448.5354 -27612.3723 310.7819 27.9631 48.6207 310714.3729 41.0281 40.7554 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 479.218 280.912 -138.015 280.912 611.517 285.446 -138.015 285.446 281.174 GPRESSURE: 22000 523.859 295.437 -161.475 331.806 528.756 257.647 110.603 150.381 358.049 PRESSAVG: 22000 91.3629 18.8301 31.7464 18.8301 33.1413 -7.97581 31.7464 -7.97581 -2.32637 GPRESSAVG: 22000 90.8817 20.7999 33.2527 18.8358 31.864 -9.47115 32.3611 -3.8813 -3.77334 TIMING: 22000 CPU: 189.97, 0.00849377/step Wall: 189.97, 0.00849377/step, 0.184032 hours remaining, 3748.257812 MB of memory in use. ENERGY: 22000 1885.4963 10206.6256 6878.0750 76.8747 -67870.5498 -589.4380 0.0000 0.0000 21977.9850 -27434.9313 310.5820 -49412.9163 -27185.0597 307.8588 457.3030 470.2214 310116.0400 40.7259 39.6574 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 -90.7628 303.634 180.825 303.634 107.466 114.582 180.825 114.582 -690.542 GPRESSURE: 22500 -69.7355 160.883 224.847 125.751 -14.6228 113.363 -84.6633 107.992 -535.703 PRESSAVG: 22500 101.99 26.3262 11.9066 26.3262 49.3163 -66.4252 11.9066 -66.4252 4.22745 GPRESSAVG: 22500 102.411 28.1052 12.33 24.2833 50.6199 -67.8208 10.9088 -66.6633 4.72333 TIMING: 22500 CPU: 194.235, 0.00852831/step Wall: 194.235, 0.00852831/step, 0.183595 hours remaining, 3748.257812 MB of memory in use. ENERGY: 22500 1873.6257 10266.9798 6882.6131 85.0895 -67803.4664 -529.9607 0.0000 0.0000 22052.8884 -27172.2305 311.6405 -49225.1190 -27008.4411 309.4218 -224.6131 -206.6872 310574.7262 51.8445 52.5846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 195.947 LDB: ============== END OF LOAD BALANCING =============== 195.947 LDB: =============== DONE WITH MIGRATION ================ 195.948 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 196.287 LDB: Largest compute 3155 load 0.037266 is 12.5% of average load 0.299131 LDB: Average compute 0.010215 is 3.4% of average load 0.299131 LDB: TIME 196.29 LOAD: AVG 0.299131 MAX 0.323529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.26 MB LDB: TIME 196.292 LOAD: AVG 0.299131 MAX 0.323529 PROXIES: TOTAL 1121 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.26 MB LDB: TIME 196.295 LOAD: AVG 0.299131 MAX 0.315424 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.26 MB LDB: ============== END OF LOAD BALANCING =============== 196.297 LDB: =============== DONE WITH MIGRATION ================ 196.299 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 -171.716 176.362 -41.8155 176.362 -197.278 -300.039 -41.8155 -300.039 -136.442 GPRESSURE: 23000 -217.681 97.8276 -213.827 198.256 -183.401 -186.662 -129.966 -368.716 -72.5253 PRESSAVG: 23000 147.684 78.6228 45.3328 78.6228 120.004 10.527 45.3328 10.527 -9.9559 GPRESSAVG: 23000 145.516 79.4365 44.5776 79.0144 119.307 11.9312 45.6194 12.5385 -9.87589 TIMING: 23000 CPU: 198.484, 0.008498/step Wall: 198.484, 0.008498/step, 0.181763 hours remaining, 3748.257812 MB of memory in use. ENERGY: 23000 1858.7588 10372.4472 6886.9507 78.8483 -67883.9590 -702.8252 0.0000 0.0000 22013.4413 -27376.3379 311.0831 -49389.7792 -27228.9069 310.7380 -168.4787 -157.8692 309407.3805 85.9107 84.9824 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 782.601 -40.4986 -144.391 -40.4986 623.49 124.422 -144.391 124.422 372.682 GPRESSURE: 23500 855.372 -70.3247 -31.4608 -22.7125 552.492 56.3666 -234.269 176.372 487.235 PRESSAVG: 23500 82.8614 64.5438 -21.3672 64.5438 134.662 43.0231 -21.3672 43.0231 10.445 GPRESSAVG: 23500 85.3805 67.0375 -22.1237 64.6143 135.431 43.7264 -20.6068 42.197 8.23906 TIMING: 23500 CPU: 202.759, 0.00855099/step Wall: 202.759, 0.00855099/step, 0.181709 hours remaining, 3748.257812 MB of memory in use. ENERGY: 23500 1823.6959 10280.2726 6869.4486 84.3574 -68086.9721 -379.0834 0.0000 0.0000 22164.9798 -27243.3011 313.2245 -49408.2809 -26934.1261 308.9822 592.9242 631.6997 310225.9216 75.9893 76.3502 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 77.7477 -149.348 212.237 -149.348 -359.22 -16.2451 212.237 -16.2451 -136.124 GPRESSURE: 24000 102.148 -145.002 230.698 -256.952 -263.341 92.9895 223.026 -33.1762 -138.077 PRESSAVG: 24000 4.30491 142.319 49.3708 142.319 72.8889 48.6292 49.3708 48.6292 9.51846 GPRESSAVG: 24000 5.04492 144.24 50.5357 141.09 72.5826 48.6038 47.1182 47.5131 9.29284 TIMING: 24000 CPU: 207.04, 0.00856201/step Wall: 207.04, 0.00856201/step, 0.180754 hours remaining, 3748.257812 MB of memory in use. ENERGY: 24000 1930.4804 10335.2617 6905.7397 91.0013 -67544.2022 -837.4819 0.0000 0.0000 22021.6074 -27097.5936 311.1985 -49119.2010 -26813.7048 310.3874 -139.1988 -99.7567 310581.0418 28.9041 28.9735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 209.609 LDB: ============== END OF LOAD BALANCING =============== 209.61 LDB: =============== DONE WITH MIGRATION ================ 209.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 209.959 LDB: Largest compute 1590 load 0.038709 is 12.9% of average load 0.299567 LDB: Average compute 0.010230 is 3.4% of average load 0.299567 LDB: TIME 209.962 LOAD: AVG 0.299567 MAX 0.332381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.26 MB LDB: TIME 209.964 LOAD: AVG 0.299567 MAX 0.332381 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.26 MB LDB: TIME 209.968 LOAD: AVG 0.299567 MAX 0.315832 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.26 MB LDB: ============== END OF LOAD BALANCING =============== 209.971 LDB: =============== DONE WITH MIGRATION ================ 209.973 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 -237.636 41.6707 -340.14 41.6707 544.151 -22.6451 -340.14 -22.6451 1021.66 GPRESSURE: 24500 -193.279 79.3586 -220.217 106.676 545.816 -17.1797 -309.562 -44.9199 981.154 PRESSAVG: 24500 -89.5637 52.9767 32.059 52.9767 51.0887 7.62096 32.059 7.62096 20.1902 GPRESSAVG: 24500 -88.8362 51.1074 32.6141 53.6288 53.3572 10.0514 33.1129 5.20136 19.2445 TIMING: 24500 CPU: 211.319, 0.0085574/step Wall: 211.319, 0.0085574/step, 0.179468 hours remaining, 3748.257812 MB of memory in use. ENERGY: 24500 1885.0543 10260.4252 6905.9374 80.5864 -67468.7295 -746.6269 0.0000 0.0000 22018.6672 -27064.6859 311.1569 -49083.3531 -26845.7047 309.9887 442.7266 444.5637 309799.7640 -6.0949 -5.4115 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 -139.998 360.722 323.033 360.722 131.715 -110.803 323.033 -110.803 -281.153 GPRESSURE: 25000 -261.379 279.323 104.903 359.376 181.464 -71.8604 471.187 -15.1539 -170.126 PRESSAVG: 25000 -46.5923 -26.5062 82.6376 -26.5062 65.5359 9.53608 82.6376 9.53608 -0.679806 GPRESSAVG: 25000 -45.9146 -27.94 83.9768 -25.7836 66.2177 9.78525 83.6986 11.3955 0.719923 TIMING: 25000 CPU: 215.643, 0.00864764/step Wall: 215.643, 0.00864764/step, 0.180159 hours remaining, 3754.257812 MB of memory 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 1811.3239 10365.4574 6966.4596 75.9693 -67502.2104 -760.2459 0.0000 0.0000 21952.4433 -27090.8028 310.2211 -49043.2461 -26836.7393 310.4542 -96.4787 -83.3468 311103.8220 6.0880 7.0077 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 351.777 -45.583 -112.83 -45.583 -381.826 95.8014 -112.83 95.8014 -138.519 GPRESSURE: 25500 308.07 -44.696 -66.9731 103.975 -476.614 93.7508 105.957 302.638 4.01023 PRESSAVG: 25500 -1.20346 5.81104 -44.9208 5.81104 41.7864 31.8963 -44.9208 31.8963 10.8532 GPRESSAVG: 25500 -0.473378 4.69622 -44.3514 6.16083 39.5332 32.5773 -45.3528 31.7155 13.3408 TIMING: 25500 CPU: 219.987, 0.0086888/step Wall: 219.987, 0.0086888/step, 0.17981 hours remaining, 3754.257812 MB of memory in use. ENERGY: 25500 1879.4603 10338.7084 6969.9882 96.2278 -67909.8346 -531.8927 0.0000 0.0000 21795.5363 -27361.8063 308.0037 -49157.3426 -27325.3348 310.8552 -56.1895 -54.8446 311827.2941 17.1454 17.4669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 223.386 LDB: ============== END OF LOAD BALANCING =============== 223.387 LDB: =============== DONE WITH MIGRATION ================ 223.388 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 223.728 LDB: Largest compute 798 load 0.039851 is 13.3% of average load 0.300234 LDB: Average compute 0.010195 is 3.4% of average load 0.300234 LDB: TIME 223.732 LOAD: AVG 0.300234 MAX 0.325574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.26 MB LDB: TIME 223.734 LOAD: AVG 0.300234 MAX 0.325574 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3754.26 MB LDB: TIME 223.736 LOAD: AVG 0.300234 MAX 0.316598 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3754.26 MB LDB: ============== END OF LOAD BALANCING =============== 223.739 LDB: =============== DONE WITH MIGRATION ================ 223.742 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 -282.135 194.018 243.78 194.018 -299.032 -26.9489 243.78 -26.9489 -5.8517 GPRESSURE: 26000 -271.049 161.588 259.471 286.032 -258.87 -291.79 240.04 95.7758 -36.123 PRESSAVG: 26000 -28.4703 -30.2459 29.3523 -30.2459 50.1244 6.08558 29.3523 6.08558 1.84666 GPRESSAVG: 26000 -29.501 -29.3953 28.3795 -30.6935 51.644 7.42108 28.3968 6.95402 3.49299 TIMING: 26000 CPU: 224.255, 0.0085366/step Wall: 224.255, 0.0085366/step, 0.175475 hours remaining, 3754.257812 MB of memory in use. ENERGY: 26000 1852.2791 10407.8965 6887.1603 94.7629 -67791.6776 -654.6004 0.0000 0.0000 21913.9353 -27290.2440 309.6769 -49204.1793 -27196.4141 310.3885 -195.6729 -188.6805 310633.4537 7.8336 8.5453 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 -514.592 20.6297 466.766 20.6297 -732.421 187.52 466.766 187.52 -171.089 GPRESSURE: 26500 -471.793 179.316 488.668 277.906 -688.847 113.198 422.428 266.478 -138.544 PRESSAVG: 26500 85.4704 48.324 58.1121 48.324 -6.12276 -9.48818 58.1121 -9.48818 -14.6299 GPRESSAVG: 26500 85.8504 49.148 57.1218 48.5486 -6.16309 -8.03484 60.0645 -10.2603 -14.7296 TIMING: 26500 CPU: 228.507, 0.00850391/step Wall: 228.507, 0.00850391/step, 0.173621 hours remaining, 3754.257812 MB of memory in use. ENERGY: 26500 1864.0655 10461.5758 6899.4460 80.3068 -67502.3362 -749.3842 0.0000 0.0000 22053.3190 -26893.0073 311.6466 -48946.3263 -26779.2706 312.0169 -472.7007 -433.0612 311623.0265 21.5726 21.6526 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 -5.11831 -9.17367 -111.573 -9.17367 -260.341 -48.8184 -111.573 -48.8184 -862.208 GPRESSURE: 27000 -7.47774 -7.49572 103.886 -76.387 -307.087 -5.01262 -73.2984 -0.0973228 -738.956 PRESSAVG: 27000 -31.4293 7.25481 46.7559 7.25481 -130.835 -57.5555 46.7559 -57.5555 6.80458 GPRESSAVG: 27000 -32.7618 7.26026 47.2693 6.79734 -130.279 -59.2824 47.9844 -54.8293 7.17241 TIMING: 27000 CPU: 232.752, 0.00849022/step Wall: 232.752, 0.00849022/step, 0.172163 hours remaining, 3754.257812 MB of memory in use. ENERGY: 27000 1874.6490 10338.2240 6886.9044 84.6796 -67597.9482 -747.1049 0.0000 0.0000 22043.7011 -27116.8949 311.5107 -49160.5960 -26901.0724 311.9411 -375.8892 -351.1736 312137.5067 -51.8199 -51.9560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 237.024 LDB: ============== END OF LOAD BALANCING =============== 237.024 LDB: =============== DONE WITH MIGRATION ================ 237.026 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 237.371 LDB: Largest compute 3239 load 0.036867 is 12.3% of average load 0.299856 LDB: Average compute 0.010214 is 3.4% of average load 0.299856 LDB: TIME 237.374 LOAD: AVG 0.299856 MAX 0.331035 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.26 MB LDB: TIME 237.376 LOAD: AVG 0.299856 MAX 0.331035 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3754.26 MB LDB: TIME 237.383 LOAD: AVG 0.299856 MAX 0.316001 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3754.26 MB LDB: ============== END OF LOAD BALANCING =============== 237.386 LDB: =============== DONE WITH MIGRATION ================ 237.388 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 -116.264 -5.44049 18.8553 -5.44049 -709.66 112.876 18.8553 112.876 -16.2526 GPRESSURE: 27500 -151.072 151.553 -9.03175 44.8454 -677.712 187.698 41.7154 -53.3072 1.75732 PRESSAVG: 27500 -12.3447 -6.10355 72.7332 -6.10355 -161.052 -63.1251 72.7332 -63.1251 -21.2933 GPRESSAVG: 27500 -11.7581 -5.58815 74.3405 -5.74628 -162.699 -62.1204 74.4808 -63.8179 -22.5242 TIMING: 27500 CPU: 237.046, 0.00858789/step Wall: 237.046, 0.00858789/step, 0.172951 hours remaining, 3754.257812 MB of memory in use. ENERGY: 27500 1861.6692 10383.3783 6852.4779 88.3874 -67619.5009 -709.0096 0.0000 0.0000 21745.2089 -27397.3888 307.2925 -49142.5977 -27392.3718 310.7504 -280.7257 -275.6754 310624.7773 -64.8966 -65.6606 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 -364.628 -290.977 -77.0928 -290.977 -145.568 -2.91026 -77.0928 -2.91026 -353.165 GPRESSURE: 28000 -355.088 -225.889 82.8795 -55.5576 -118.947 53.8076 15.8968 249.765 -297.957 PRESSAVG: 28000 -6.89103 21.6631 71.81 21.6631 -51.4942 23.0986 71.81 23.0986 9.0813 GPRESSAVG: 28000 -8.16453 20.6644 70.441 22.0779 -52.2919 21.8529 71.4739 25.3041 8.62449 TIMING: 28000 CPU: 241.312, 0.00853109/step Wall: 241.312, 0.00853109/step, 0.170622 hours remaining, 3754.257812 MB of memory in use. ENERGY: 28000 1819.1692 10340.5232 6896.8070 81.2522 -67633.4826 -643.9742 0.0000 0.0000 21954.3628 -27185.3424 310.2482 -49139.7052 -26992.6131 309.8002 -287.7867 -257.3304 311637.6391 -16.4346 -17.2773 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 257.855 411.032 28.1268 411.032 -366.006 58.8353 28.1268 58.8353 125.054 GPRESSURE: 28500 253.779 321.661 163.731 200.516 -315.942 102.18 139.222 181.128 131.845 PRESSAVG: 28500 83.2973 -33.0694 55.7453 -33.0694 91.0852 -26.5228 55.7453 -26.5228 15.2106 GPRESSAVG: 28500 85.5536 -32.3019 56.6355 -32.3345 90.3627 -27.1702 56.4292 -26.6588 15.5202 TIMING: 28500 CPU: 245.567, 0.00851034/step Wall: 245.567, 0.00851034/step, 0.169025 hours remaining, 3754.257812 MB of memory in use. ENERGY: 28500 1918.8436 10232.8321 6884.4222 78.9299 -67608.6164 -583.4977 0.0000 0.0000 22146.6592 -26930.4272 312.9656 -49077.0864 -26784.9952 312.4383 5.6346 23.2276 311137.2188 63.1977 63.8122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 250.689 LDB: ============== END OF LOAD BALANCING =============== 250.689 LDB: =============== DONE WITH MIGRATION ================ 250.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 251.032 LDB: Largest compute 2890 load 0.036852 is 12.4% of average load 0.298385 LDB: Average compute 0.010171 is 3.4% of average load 0.298385 LDB: TIME 251.035 LOAD: AVG 0.298385 MAX 0.332206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.26 MB LDB: TIME 251.037 LOAD: AVG 0.298385 MAX 0.332206 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3754.26 MB LDB: TIME 251.041 LOAD: AVG 0.298385 MAX 0.314634 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3754.26 MB LDB: ============== END OF LOAD BALANCING =============== 251.043 LDB: =============== DONE WITH MIGRATION ================ 251.046 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 29000 TO 310 KELVIN. PRESSURE: 29000 223.294 130.559 184.003 130.559 38.1673 238.591 184.003 238.591 985.783 GPRESSURE: 29000 299.236 191.221 192.563 131.932 76.9403 33.61 30.4033 389.973 952.089 PRESSAVG: 29000 -76.9454 33.4472 -7.4995 33.4472 -40.9838 -32.6099 -7.4995 -32.6099 5.4958 GPRESSAVG: 29000 -76.2543 35.0235 -8.29959 33.8786 -41.847 -29.5714 -9.03742 -31.1579 6.55451 TIMING: 29000 CPU: 249.85, 0.00856558/step Wall: 249.85, 0.00856558/step, 0.168932 hours remaining, 3754.257812 MB of memory in use. ENERGY: 29000 1845.6907 10244.0840 6890.0428 76.6391 -67982.9530 -463.3534 0.0000 0.0000 21862.8241 -27527.0258 308.9546 -49389.8499 -27399.1173 309.7559 415.7482 442.7552 311137.1095 -37.4778 -37.1823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 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 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 39.5408 -554.147 94.6187 -554.147 148.146 -437.356 94.6187 -437.356 -300.392 GPRESSURE: 29500 -48.1268 -405.762 101.408 -362.406 277.387 -323.126 142.738 -277.44 -242.441 PRESSAVG: 29500 7.84493 -16.1119 11.7103 -16.1119 -80.2306 -39.0805 11.7103 -39.0805 -0.495789 GPRESSAVG: 29500 6.04737 -14.4008 12.3533 -16.1747 -81.6712 -40.0816 11.8315 -38.8407 1.39892 TIMING: 29500 CPU: 254.118, 0.00853687/step Wall: 254.118, 0.00853687/step, 0.16718 hours remaining, 3754.257812 MB of memory in use. ENERGY: 29500 1881.7866 10470.4913 6871.0793 80.5136 -67884.8268 -572.3086 0.0000 0.0000 21955.1219 -27198.1428 310.2589 -49153.2647 -27001.2927 309.4619 -37.5686 -4.3938 309988.3941 -24.2938 -24.7416 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 159.503 183.549 -22.0542 183.549 20.001 -274.329 -22.0542 -274.329 33.8667 GPRESSURE: 30000 249.837 300.334 -78.6131 111.237 75.445 -180.522 -43.9311 -340.434 21.6036 PRESSAVG: 30000 91.8924 9.82586 48.8031 9.82586 -9.02468 -11.1031 48.8031 -11.1031 1.00408 GPRESSAVG: 30000 92.9927 8.7813 46.957 10.3734 -7.04209 -10.9827 48.2711 -11.2806 0.499467 TIMING: 30000 CPU: 258.403, 0.00856918/step Wall: 258.403, 0.00856918/step, 0.166623 hours remaining, 3754.257812 MB of memory 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 1838.8197 10384.9456 6867.9083 79.5945 -67748.6224 -682.5841 0.0000 0.0000 21917.2405 -27342.6979 309.7236 -49259.9385 -27199.9063 311.0627 71.1235 115.6286 311767.3944 27.9573 28.8167 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 501.501 -369.267 62.7564 -369.267 -103.248 110.195 62.7564 110.195 -120.537 GPRESSURE: 30500 388.855 -286.874 -35.6878 -207.955 47.5106 77.4767 -57.1031 139.179 -130.886 PRESSAVG: 30500 -83.7452 16.5827 50.0753 16.5827 -4.67604 -17.9307 50.0753 -17.9307 1.40358 GPRESSAVG: 30500 -84.0843 15.9192 49.7559 16.1376 -4.52994 -18.5822 50.2858 -17.8585 3.05349 TIMING: 30500 CPU: 262.658, 0.00851004/step Wall: 262.658, 0.00851004/step, 0.164291 hours remaining, 3760.257812 MB of memory in use. ENERGY: 30500 1871.4168 10128.2546 6885.5940 77.2007 -68177.7137 -370.6785 0.0000 0.0000 22014.7253 -27571.2008 311.1012 -49585.9260 -27397.9656 308.9830 92.5721 101.8265 310741.9827 -29.0059 -28.5202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 264.372 LDB: ============== END OF LOAD BALANCING =============== 264.372 LDB: =============== DONE WITH MIGRATION ================ 264.374 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 264.715 LDB: Largest compute 3138 load 0.037522 is 12.6% of average load 0.297988 LDB: Average compute 0.010187 is 3.4% of average load 0.297988 LDB: TIME 264.718 LOAD: AVG 0.297988 MAX 0.325014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.26 MB LDB: TIME 264.72 LOAD: AVG 0.297988 MAX 0.325014 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3760.26 MB LDB: TIME 264.725 LOAD: AVG 0.297988 MAX 0.314306 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3760.26 MB LDB: ============== END OF LOAD BALANCING =============== 264.727 LDB: =============== DONE WITH MIGRATION ================ 264.729 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 541.554 -357.379 238.896 -357.379 -118.177 -274.036 238.896 -274.036 71.9662 GPRESSURE: 31000 383.393 -256.766 198.274 -373.491 47.496 -175.494 135.169 -279.495 75.4929 PRESSAVG: 31000 -66.6006 19.2757 -9.35205 19.2757 -77.2968 51.2785 -9.35205 51.2785 -0.828937 GPRESSAVG: 31000 -67.057 18.6309 -10.0872 20.1402 -78.8884 50.9453 -7.92633 49.1159 -0.3524 TIMING: 31000 CPU: 266.931, 0.00854655/step Wall: 266.931, 0.00854655/step, 0.163809 hours remaining, 3760.257812 MB of memory in use. ENERGY: 31000 1853.6273 10281.1857 6903.4487 81.9002 -67731.4646 -646.9489 0.0000 0.0000 21894.1566 -27364.0950 309.3974 -49258.2517 -27133.1454 308.3664 165.1146 168.7939 311728.8085 -48.2421 -48.7659 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 382.989 -283.647 -112.024 -283.647 391.354 282.407 -112.024 282.407 490.611 GPRESSURE: 31500 373.034 -7.63896 -123.454 -211.311 406.89 262.144 -54.775 310.485 596.248 PRESSAVG: 31500 16.5783 32.8974 -3.71501 32.8974 49.0734 -2.68228 -3.71501 -2.68228 6.61422 GPRESSAVG: 31500 17.0037 32.3796 -5.26112 30.1336 49.134 -3.85577 -3.31673 -4.06159 6.93433 TIMING: 31500 CPU: 271.175, 0.00848746/step Wall: 271.175, 0.00848746/step, 0.161498 hours remaining, 3760.257812 MB of memory in use. ENERGY: 31500 1781.3412 10224.4594 6898.6300 80.3240 -67848.7058 -473.8290 0.0000 0.0000 21845.8513 -27491.9288 308.7148 -49337.7801 -27272.0917 308.5349 421.6515 458.7236 311586.2155 24.0886 24.3573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 REASSIGNING VELOCITIES AT STEP 32000 TO 310 KELVIN. PRESSURE: 32000 -50.165 601.552 722.522 601.552 209.975 49.1533 722.522 49.1533 307.032 GPRESSURE: 32000 -81.856 582.735 673.251 465.785 217.536 -146.107 516.99 125.956 402.466 PRESSAVG: 32000 38.7058 4.28548 -7.92595 4.28548 65.2258 13.0703 -7.92595 13.0703 2.40907 GPRESSAVG: 32000 36.3307 7.04103 -6.43256 2.72986 65.8765 12.7335 -7.01465 13.9424 1.48677 TIMING: 32000 CPU: 275.439, 0.00852741/step Wall: 275.439, 0.00852741/step, 0.161073 hours remaining, 3760.257812 MB of memory in use. ENERGY: 32000 1879.6367 10332.7038 6907.9799 84.1369 -67946.0474 -575.5072 0.0000 0.0000 22089.4999 -27227.5974 312.1579 -49317.0973 -27045.2486 309.4372 155.6141 179.3819 311053.2910 35.4469 34.5647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING COORDINATES TO DCD FILE AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 278.008 LDB: ============== END OF LOAD BALANCING =============== 278.009 LDB: =============== DONE WITH MIGRATION ================ 278.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 278.351 LDB: Largest compute 3267 load 0.038193 is 12.7% of average load 0.300343 LDB: Average compute 0.010234 is 3.4% of average load 0.300343 LDB: TIME 278.354 LOAD: AVG 0.300343 MAX 0.323196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.26 MB LDB: TIME 278.356 LOAD: AVG 0.300343 MAX 0.323196 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3760.26 MB LDB: TIME 278.359 LOAD: AVG 0.300343 MAX 0.316796 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3760.26 MB LDB: ============== END OF LOAD BALANCING =============== 278.362 LDB: =============== DONE WITH MIGRATION ================ 278.363 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 192.034 184.439 -501.64 184.439 -321.736 335.625 -501.64 335.625 119.126 GPRESSURE: 32500 271.394 224.681 -515.775 193.74 -392.966 289.274 -326.973 331.606 182.085 PRESSAVG: 32500 30.1763 18.7504 13.1586 18.7504 -7.65304 61.3819 13.1586 61.3819 -6.54634 GPRESSAVG: 32500 29.3915 18.7991 11.404 20.4171 -6.59914 61.8651 13.715 60.6262 -6.30531 TIMING: 32500 CPU: 279.755, 0.00863323/step Wall: 279.755, 0.00863323/step, 0.161873 hours remaining, 3766.257812 MB of memory in use. ENERGY: 32500 1845.0582 10269.9037 6897.5579 87.6447 -67844.1711 -575.3442 0.0000 0.0000 22005.5977 -27313.7531 310.9722 -49319.3508 -27221.7559 310.9296 -3.5255 20.1711 311908.5469 5.3256 5.4957 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 -297.807 -172.158 259.022 -172.158 26.8051 -74.8425 259.022 -74.8425 367.167 GPRESSURE: 33000 -315.87 -70.6579 233.666 -195.003 35.0927 -79.1043 454.098 -35.418 387.12 PRESSAVG: 33000 -66.436 29.0062 -32.2867 29.0062 -67.5999 -28.5508 -32.2867 -28.5508 -7.67327 GPRESSAVG: 33000 -65.6643 31.9678 -31.1537 28.5064 -67.4729 -27.7713 -30.1141 -29.8329 -7.8647 TIMING: 33000 CPU: 284.033, 0.00855654/step Wall: 284.033, 0.00855654/step, 0.159247 hours remaining, 3766.257812 MB of memory in use. ENERGY: 33000 1832.5472 10268.5196 6933.3531 80.8448 -67808.0899 -690.2096 0.0000 0.0000 21782.8982 -27600.1366 307.8251 -49383.0348 -27514.3510 309.5642 32.0549 35.4476 312391.8729 -47.2364 -47.0006 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 224.418 467.19 93.7316 467.19 139.734 -394.711 93.7316 -394.711 239.299 GPRESSURE: 33500 153.785 390.999 113.272 291.314 338.907 -435.058 -214.98 -181.27 157.541 PRESSAVG: 33500 -70.4053 86.8245 25.9126 86.8245 -64.4872 -27.8003 25.9126 -27.8003 -3.95935 GPRESSAVG: 33500 -70.0335 87.8735 26.3918 86.7709 -62.3125 -27.9986 27.5856 -27.8577 -5.04399 TIMING: 33500 CPU: 288.327, 0.00858645/step Wall: 288.327, 0.00858645/step, 0.158611 hours remaining, 3766.257812 MB of memory in use. ENERGY: 33500 1896.9301 10306.6085 6915.6113 85.8027 -68112.5984 -452.6610 0.0000 0.0000 22037.0074 -27323.2994 311.4161 -49360.3068 -27166.9332 309.0892 201.1503 216.7440 311573.8077 -46.2839 -45.7966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 291.762 LDB: ============== END OF LOAD BALANCING =============== 291.762 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 291.764 LDB: ============= START OF LOAD BALANCING ============== 292.113 LDB: Largest compute 3137 load 0.038682 is 12.9% of average load 0.298920 LDB: Average compute 0.010181 is 3.4% of average load 0.298920 LDB: TIME 292.116 LOAD: AVG 0.29892 MAX 0.33556 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.26 MB LDB: TIME 292.118 LOAD: AVG 0.29892 MAX 0.33556 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3766.26 MB LDB: TIME 292.122 LOAD: AVG 0.29892 MAX 0.315267 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3766.26 MB LDB: ============== END OF LOAD BALANCING =============== 292.124 LDB: =============== DONE WITH MIGRATION ================ 292.126 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 338.23 80.0853 -44.6995 80.0853 -107.372 155.475 -44.6995 155.475 -193.942 GPRESSURE: 34000 209.879 67.5524 -44.2027 140.931 -17.9558 96.6623 -74.4437 348.968 -109.473 PRESSAVG: 34000 19.7365 44.491 21.1845 44.491 58.4809 -29.4743 21.1845 -29.4743 -18.4872 GPRESSAVG: 34000 19.8751 43.167 21.4997 46.5647 59.401 -29.8771 19.6062 -31.2949 -18.4892 TIMING: 34000 CPU: 292.627, 0.00860075/step Wall: 292.627, 0.00860075/step, 0.15768 hours remaining, 3766.257812 MB of memory in use. ENERGY: 34000 1910.1323 10435.5743 6873.1816 86.3158 -67698.6052 -637.6555 0.0000 0.0000 21844.7929 -27186.2637 308.6998 -49031.0566 -27122.6491 311.4614 12.3055 27.4836 311784.4982 19.9100 20.2623 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 321.289 -180.43 101.06 -180.43 405.47 -23.5442 101.06 -23.5442 547.669 GPRESSURE: 34500 407.708 -59.4444 120.974 -47.015 417.106 -36.7529 84.4617 -235.283 597.423 PRESSAVG: 34500 45.368 4.42524 20.3921 4.42524 162.613 -37.2503 20.3921 -37.2503 28.4447 GPRESSAVG: 34500 42.8899 4.53817 18.0813 3.95346 161.106 -38.6387 20.5934 -37.0441 28.7195 TIMING: 34500 CPU: 296.875, 0.00849592/step Wall: 296.875, 0.00849592/step, 0.154579 hours remaining, 3766.257812 MB of memory in use. ENERGY: 34500 1792.3166 10337.6746 6878.5887 74.3074 -67616.4715 -526.7690 0.0000 0.0000 21876.6430 -27183.7102 309.1499 -49060.3532 -26981.9636 311.3451 424.8094 474.0789 311159.7436 78.8086 77.5719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 REASSIGNING VELOCITIES AT STEP 35000 TO 310 KELVIN. PRESSURE: 35000 -90.3511 176.318 -461.302 176.318 -381.683 280.088 -461.302 280.088 33.8275 GPRESSURE: 35000 99.0475 289.674 -438.501 25.6449 -417.627 161.95 -476.563 439.775 31.3931 PRESSAVG: 35000 -20.1166 32.1267 -57.8899 32.1267 65.2719 63.8457 -57.8899 63.8457 6.74301 GPRESSAVG: 35000 -20.5196 32.2489 -56.8819 32.3167 65.4416 65.0231 -58.3322 63.117 7.03878 TIMING: 35000 CPU: 301.124, 0.00849814/step Wall: 301.124, 0.00849813/step, 0.153439 hours remaining, 3766.257812 MB of memory 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 1876.2501 10290.7790 6845.3052 86.0532 -67682.9960 -656.7278 0.0000 0.0000 21796.8238 -27444.5125 308.0219 -49241.3363 -27342.6741 309.1528 -146.0688 -95.7288 311535.7307 17.2994 17.3203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 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 LDB: ============= START OF LOAD BALANCING ============== 305.393 LDB: ============== END OF LOAD BALANCING =============== 305.393 LDB: =============== DONE WITH MIGRATION ================ 305.394 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 305.736 LDB: Largest compute 3239 load 0.039621 is 13.3% of average load 0.297900 LDB: Average compute 0.010154 is 3.4% of average load 0.297900 LDB: TIME 305.739 LOAD: AVG 0.2979 MAX 0.32855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.26 MB LDB: TIME 305.742 LOAD: AVG 0.2979 MAX 0.32855 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3766.26 MB LDB: TIME 305.746 LOAD: AVG 0.2979 MAX 0.314205 PROXIES: TOTAL 1123 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3766.26 MB LDB: ============== END OF LOAD BALANCING =============== 305.748 LDB: =============== DONE WITH MIGRATION ================ 305.751 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 -341.907 204.656 12.8377 204.656 -157.579 -117.712 12.8377 -117.712 327.691 GPRESSURE: 35500 -289.258 23.5152 -5.09195 180.616 -217.946 -88.2798 -62.8797 -149.802 434.707 PRESSAVG: 35500 -49.4492 13.1416 -24.5602 13.1416 7.15817 32.3294 -24.5602 32.3294 5.96159 GPRESSAVG: 35500 -48.575 12.0896 -21.4432 13.3638 7.41361 32.2076 -26.522 28.6498 5.64278 TIMING: 35500 CPU: 305.414, 0.00858083/step Wall: 305.414, 0.00858083/step, 0.15374 hours remaining, 3766.257812 MB of memory in use. ENERGY: 35500 1847.3567 10323.4780 6874.9669 88.7944 -67598.0442 -818.7083 0.0000 0.0000 22132.6731 -27149.4834 312.7680 -49282.1565 -26957.9593 309.9614 -57.2649 -24.1659 312177.2773 -12.1098 -11.8395 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 -13.6634 -129.139 -197.991 -129.139 -51.836 214.543 -197.991 214.543 -698.991 GPRESSURE: 36000 69.2664 -36.976 4.68746 -248.066 -78.2846 247.573 -114.946 273.959 -578.466 PRESSAVG: 36000 -104.441 23.5636 -38.5077 23.5636 -7.24061 -44.3377 -38.5077 -44.3377 -17.7731 GPRESSAVG: 36000 -104.939 23.3871 -38.0989 24.8408 -7.20516 -45.5678 -40.361 -42.2477 -17.2769 TIMING: 36000 CPU: 309.658, 0.00848794/step Wall: 309.658, 0.00848795/step, 0.150897 hours remaining, 3766.257812 MB of memory in use. ENERGY: 36000 1975.9324 10359.9768 6884.3519 80.0136 -67691.0888 -661.6905 0.0000 0.0000 22056.0527 -26996.4519 311.6852 -49052.5046 -26721.3731 310.4453 -254.8302 -195.8281 311158.5105 -43.1515 -43.1404 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 -647.451 -320.347 271.628 -320.347 -615.128 517.757 271.628 517.757 388.809 GPRESSURE: 36500 -530.246 -247.483 130.652 -501.4 -481.114 491.012 299.758 273.794 223.721 PRESSAVG: 36500 -79.1926 42.6846 -48.9242 42.6846 -22.7644 -6.21014 -48.9242 -6.21014 16.4858 GPRESSAVG: 36500 -77.9738 43.4669 -48.1538 41.0055 -23.3011 -7.66963 -49.5242 -5.22463 15.6884 TIMING: 36500 CPU: 313.891, 0.0084647/step Wall: 313.891, 0.0084647/step, 0.149308 hours remaining, 3766.257812 MB of memory in use. ENERGY: 36500 1893.5604 10425.5538 6934.7075 89.9893 -67687.0012 -708.2083 0.0000 0.0000 22086.1548 -26965.2437 312.1106 -49051.3985 -26756.7120 311.3580 -291.2565 -262.5462 311364.3659 -28.4904 -28.5288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 319.002 LDB: ============== END OF LOAD BALANCING =============== 319.002 LDB: =============== DONE WITH MIGRATION ================ 319.003 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 319.346 LDB: Largest compute 3171 load 0.038378 is 12.8% of average load 0.299072 LDB: Average compute 0.010201 is 3.4% of average load 0.299072 LDB: TIME 319.349 LOAD: AVG 0.299072 MAX 0.32805 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.26 MB LDB: TIME 319.351 LOAD: AVG 0.299072 MAX 0.32805 PROXIES: TOTAL 1123 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3766.26 MB LDB: TIME 319.355 LOAD: AVG 0.299072 MAX 0.315351 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3766.26 MB LDB: ============== END OF LOAD BALANCING =============== 319.358 LDB: =============== DONE WITH MIGRATION ================ 319.359 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 198.286 143.628 121.902 143.628 -282.126 -545.508 121.902 -545.508 -83.5021 GPRESSURE: 37000 110.623 275.953 -39.9415 363.101 -139.464 -681.185 186.785 -701.438 -26.271 PRESSAVG: 37000 16.4609 8.54198 9.69144 8.54198 -40.4658 -8.85587 9.69144 -8.85587 -4.51079 GPRESSAVG: 37000 14.8352 8.30547 9.39352 9.17121 -39.4353 -8.0516 10.4747 -8.05738 -6.25366 TIMING: 37000 CPU: 318.182, 0.00858277/step Wall: 318.182, 0.00858277/step, 0.150198 hours remaining, 3772.257812 MB of memory in use. ENERGY: 37000 1882.4387 10293.2357 6951.9293 78.1767 -67639.8952 -753.8633 0.0000 0.0000 21978.9849 -27208.9932 310.5961 -49187.9781 -27045.0492 311.7287 -55.7807 -18.3707 310836.5088 -9.5052 -10.2846 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 159.663 -203.717 66.2711 -203.717 -8.00538 -218.479 66.2711 -218.479 -38.9743 GPRESSURE: 37500 192.977 -142.404 58.4754 2.19577 89.1596 -193.368 -29.1364 -186.402 -125.875 PRESSAVG: 37500 23.2399 22.8981 -0.647083 22.8981 48.9555 -29.0374 -0.647083 -29.0374 -15.9767 GPRESSAVG: 37500 24.6362 25.0551 -1.43256 21.1523 49.4972 -29.5187 -1.49169 -31.4782 -15.6028 TIMING: 37500 CPU: 322.434, 0.0085039/step Wall: 322.434, 0.0085039/step, 0.147637 hours remaining, 3772.257812 MB of memory in use. ENERGY: 37500 1811.2499 10384.5454 6863.9709 93.9126 -67799.6491 -563.4414 0.0000 0.0000 21801.9889 -27407.4227 308.0949 -49209.4117 -27308.7076 309.2909 37.5610 52.0870 311219.8748 18.7396 19.5102 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 -119.354 -68.9379 -3.54977 -68.9379 -734.298 230.442 -3.54977 230.442 -91.8094 GPRESSURE: 38000 -199.106 154.34 14.6371 -139.08 -526.16 303.724 -61.0429 -121.544 -185.499 PRESSAVG: 38000 7.71304 -22.1328 17.1626 -22.1328 86.5201 -74.0692 17.1626 -74.0692 3.90716 GPRESSAVG: 38000 8.79405 -18.6524 15.8311 -22.5575 87.5905 -74.8145 19.565 -74.1823 2.38902 TIMING: 38000 CPU: 326.727, 0.00858577/step Wall: 326.727, 0.00858577/step, 0.147866 hours remaining, 3772.257812 MB of memory in use. ENERGY: 38000 1885.3458 10174.5272 6937.5363 79.4463 -67836.9397 -631.3197 0.0000 0.0000 21907.0799 -27484.3239 309.5800 -49391.4038 -27392.0446 310.5318 -315.1539 -303.5883 310692.7668 32.7134 32.9245 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 321.326 -311.643 498.303 -311.643 204.116 -123.996 498.303 -123.996 -512.08 GPRESSURE: 38500 274.578 -243.336 230.673 -89.538 300.349 -157.518 473.664 -45.6869 -548.12 PRESSAVG: 38500 36.3812 -8.9094 -49.0342 -8.9094 66.5816 -56.5048 -49.0342 -56.5048 16.5112 GPRESSAVG: 38500 33.4126 -7.07757 -50.6967 -8.55213 66.8172 -56.1015 -48.3773 -57.318 17.8583 TIMING: 38500 CPU: 331.031, 0.00860878/step Wall: 331.031, 0.00860878/step, 0.147067 hours remaining, 3772.257812 MB of memory in use. ENERGY: 38500 1867.7039 10300.3874 6901.4341 68.3145 -67823.7961 -685.9755 0.0000 0.0000 21931.3695 -27440.5622 309.9233 -49371.9317 -27329.4564 308.3523 4.4540 8.9356 310699.4410 39.8247 39.3627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 332.746 LDB: ============== END OF LOAD BALANCING =============== 332.746 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 332.748 LDB: ============= START OF LOAD BALANCING ============== 333.09 LDB: Largest compute 3057 load 0.037874 is 12.7% of average load 0.299363 LDB: Average compute 0.010242 is 3.4% of average load 0.299363 LDB: TIME 333.093 LOAD: AVG 0.299363 MAX 0.325105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.26 MB LDB: TIME 333.095 LOAD: AVG 0.299363 MAX 0.325105 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: TIME 333.1 LOAD: AVG 0.299363 MAX 0.31576 PROXIES: TOTAL 1121 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: ============== END OF LOAD BALANCING =============== 333.102 LDB: =============== DONE WITH MIGRATION ================ 333.104 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 -56.7571 32.485 -80.6196 32.485 -242.495 -37.5062 -80.6196 -37.5062 -501.725 GPRESSURE: 39000 -293.236 166.749 83.9772 -194.957 -25.0035 -182.823 -125.902 -58.2304 -377.118 PRESSAVG: 39000 57.4301 58.1742 9.93973 58.1742 108.834 18.0317 9.93973 18.0317 -9.8963 GPRESSAVG: 39000 54.1502 54.37 10.7662 59.5707 109.862 16.1964 10.7524 18.3047 -9.46391 TIMING: 39000 CPU: 335.313, 0.0085637/step Wall: 335.313, 0.0085637/step, 0.145107 hours remaining, 3772.257812 MB of memory in use. ENERGY: 39000 1884.0427 10360.6955 6878.1228 91.2125 -67718.8976 -624.7650 0.0000 0.0000 21826.0549 -27303.5342 308.4350 -49129.5891 -27092.2236 308.7884 -266.9922 -231.7858 310553.4822 52.1227 51.5160 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 198.441 -31.0293 62.2503 -31.0293 425.398 -25.8499 62.2503 -25.8499 332.621 GPRESSURE: 39500 233.922 -92.9952 -25.1946 72.3892 323.635 -178.195 36.6554 24.1823 499.943 PRESSAVG: 39500 3.58385 12.1297 -35.5231 12.1297 -4.39513 -0.581727 -35.5231 -0.581727 -5.65058 GPRESSAVG: 39500 2.9361 12.1275 -36.1299 12.0764 -5.72479 2.29423 -34.1008 -1.47557 -4.99334 TIMING: 39500 CPU: 339.554, 0.00848239/step Wall: 339.554, 0.00848239/step, 0.142551 hours remaining, 3772.257812 MB of memory in use. ENERGY: 39500 1877.2088 10447.6917 6899.8517 83.3982 -68121.2318 -328.4544 0.0000 0.0000 21897.7977 -27243.7381 309.4488 -49141.5358 -27132.1060 309.5252 318.8201 352.5002 310697.9875 -2.1540 -2.5940 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 -806.941 251.559 394.598 251.559 -459.9 1.15851 394.598 1.15851 86.0229 GPRESSURE: 40000 -810.181 356.648 100.551 86.7235 -335.213 219.792 224.303 124.548 -48.4658 PRESSAVG: 40000 46.2077 25.0935 -33.7752 25.0935 69.4723 7.89312 -33.7752 7.89312 15.7525 GPRESSAVG: 40000 48.0949 23.059 -32.9373 23.0875 69.87 8.92442 -34.3559 7.31481 13.0593 TIMING: 40000 CPU: 343.835, 0.00856179/step Wall: 343.835, 0.00856179/step, 0.142697 hours remaining, 3772.257812 MB of memory 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 1884.8068 10313.7444 6910.0486 84.9623 -67550.4285 -746.8381 0.0000 0.0000 21856.2342 -27247.4704 308.8615 -49103.7046 -27137.1744 310.8450 -393.6059 -397.9532 310784.9173 43.8108 43.6747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 346.421 LDB: ============== END OF LOAD BALANCING =============== 346.422 LDB: =============== DONE WITH MIGRATION ================ 346.423 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 346.773 LDB: Largest compute 100 load 0.039066 is 13.0% of average load 0.300465 LDB: Average compute 0.010188 is 3.4% of average load 0.300465 LDB: TIME 346.776 LOAD: AVG 0.300465 MAX 0.338149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.26 MB LDB: TIME 346.778 LOAD: AVG 0.300465 MAX 0.338149 PROXIES: TOTAL 1121 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: TIME 346.783 LOAD: AVG 0.300465 MAX 0.31691 PROXIES: TOTAL 1121 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: ============== END OF LOAD BALANCING =============== 346.786 LDB: =============== DONE WITH MIGRATION ================ 346.788 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 -106.259 -145.637 170.635 -145.637 -408.852 -156.052 170.635 -156.052 558.23 GPRESSURE: 40500 -81.7157 -124.63 338.122 -87.8562 -287.014 -124.552 32.6313 -281.761 420.273 PRESSAVG: 40500 -100.136 16.1741 16.1254 16.1741 -83.3217 1.66928 16.1254 1.66928 7.66351 GPRESSAVG: 40500 -98.8527 17.1792 16.7429 17.4157 -81.7582 1.45234 17.5139 1.68869 7.25335 TIMING: 40500 CPU: 348.132, 0.00859282/step Wall: 348.132, 0.00859282/step, 0.14202 hours remaining, 3772.257812 MB of memory in use. ENERGY: 40500 1833.5136 10345.1228 6829.0351 90.2155 -67731.4472 -736.0414 0.0000 0.0000 22108.1232 -27261.4784 312.4211 -49369.6016 -27015.6005 309.4319 14.3734 17.1811 311548.2320 -58.5981 -57.7859 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 WRITING COORDINATES TO DCD FILE AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 41000 TO 310 KELVIN. PRESSURE: 41000 -367.093 81.4302 35.7841 81.4302 347.092 -183.246 35.7841 -183.246 -271.421 GPRESSURE: 41000 -369.548 31.4385 -34.5352 327.302 348.035 -242.401 82.7117 -47.3634 -195.86 PRESSAVG: 41000 -84.3981 45.645 37.4875 45.645 63.669 18.5267 37.4875 18.5267 2.08271 GPRESSAVG: 41000 -83.9327 44.2378 36.1359 45.698 64.4143 19.052 35.7452 19.5735 2.2708 TIMING: 41000 CPU: 352.387, 0.00851011/step Wall: 352.387, 0.00851011/step, 0.139471 hours remaining, 3772.257812 MB of memory in use. ENERGY: 41000 1819.5496 10207.8701 6875.4179 87.8822 -67511.2728 -789.3372 0.0000 0.0000 22143.2166 -27166.6736 312.9170 -49309.8902 -26866.9924 310.5346 -97.1408 -72.4578 311251.8277 -6.2154 -5.7492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE AT STEP 41500 WRITING COORDINATES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 41500 TO 310 KELVIN. PRESSURE: 41500 207.849 126.007 -226.819 126.007 30.3458 14.9602 -226.819 14.9602 -80.4096 GPRESSURE: 41500 327.999 3.4189 -203.888 30.0631 78.8743 29.3266 -210.265 78.3104 -160.872 PRESSAVG: 41500 51.8675 25.775 -5.49112 25.775 109.354 48.2334 -5.49112 48.2334 -4.99004 GPRESSAVG: 41500 52.3362 23.7781 -5.6503 26.4401 111.953 47.8403 -6.46646 45.4581 -3.98044 TIMING: 41500 CPU: 356.66, 0.00854698/step Wall: 356.66, 0.00854698/step, 0.138888 hours remaining, 3772.257812 MB of memory in use. ENERGY: 41500 1819.5671 10194.3561 6886.4135 80.1741 -67643.2842 -732.3524 0.0000 0.0000 22114.5095 -27280.6162 312.5113 -49395.1258 -27095.4523 309.5307 52.5951 82.0004 311176.5715 52.0770 53.4364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 360.082 LDB: ============== END OF LOAD BALANCING =============== 360.082 LDB: =============== DONE WITH MIGRATION ================ 360.083 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 360.425 LDB: Largest compute 2890 load 0.037440 is 12.5% of average load 0.300665 LDB: Average compute 0.010205 is 3.4% of average load 0.300665 LDB: TIME 360.428 LOAD: AVG 0.300665 MAX 0.330657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.26 MB LDB: TIME 360.43 LOAD: AVG 0.300665 MAX 0.330657 PROXIES: TOTAL 1121 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: TIME 360.435 LOAD: AVG 0.300665 MAX 0.317035 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: ============== END OF LOAD BALANCING =============== 360.437 LDB: =============== DONE WITH MIGRATION ================ 360.439 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 292.98 -10.1886 -386.577 -10.1886 -397.666 244.824 -386.577 244.824 -926.182 GPRESSURE: 42000 165.532 73.809 -471.45 -212.659 -435.782 126.317 -241.672 134.872 -756.722 PRESSAVG: 42000 31.7447 24.2551 -1.29399 24.2551 32.4547 -12.2998 -1.29399 -12.2998 5.55058 GPRESSAVG: 42000 31.4023 24.065 -2.48248 23.1724 29.4746 -12.3777 0.467333 -10.5247 5.08833 TIMING: 42000 CPU: 360.946, 0.00857217/step Wall: 360.946, 0.00857218/step, 0.138107 hours remaining, 3772.257812 MB of memory in use. ENERGY: 42000 1858.9504 10333.1277 6820.1777 86.3133 -67719.7630 -584.2554 0.0000 0.0000 21976.6471 -27228.8023 310.5631 -49205.4494 -27154.5746 310.8780 -343.6229 -342.3241 312004.1966 23.2500 21.9884 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 409.848 224.221 319.831 224.221 267.3 -70.4788 319.831 -70.4788 159.228 GPRESSURE: 42500 559.381 212.137 179.485 90.2465 143.984 -129.549 322.006 -81.2009 168.6 PRESSAVG: 42500 -56.2529 44.7465 67.0239 44.7465 -171.738 -74.6704 67.0239 -74.6704 -1.29711 GPRESSAVG: 42500 -57.0812 43.1726 66.1523 44.6904 -171.329 -76.9892 67.5104 -73.0817 -2.53053 TIMING: 42500 CPU: 365.182, 0.00847148/step Wall: 365.182, 0.00847148/step, 0.135308 hours remaining, 3772.257812 MB of memory in use. ENERGY: 42500 1847.1933 10385.3357 6909.7284 78.8778 -67887.4952 -574.5273 0.0000 0.0000 21915.9413 -27324.9461 309.7052 -49240.8874 -27086.8669 309.7973 278.7924 290.6550 311144.2943 -76.4295 -76.9804 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 87.2127 115.69 -152.026 115.69 -369.338 57.2778 -152.026 57.2778 -205.674 GPRESSURE: 43000 199.562 133.56 -112.705 16.2853 -371.249 -91.4002 -195.418 196.289 -242.993 PRESSAVG: 43000 17.0763 16.2291 25.5366 16.2291 -66.998 -5.87244 25.5366 -5.87244 6.90187 GPRESSAVG: 43000 15.7837 17.8132 26.3318 14.849 -67.1498 -5.08416 25.5175 -4.1297 4.97279 TIMING: 43000 CPU: 369.447, 0.00852908/step Wall: 369.447, 0.00852908/step, 0.135044 hours remaining, 3772.257812 MB of memory in use. ENERGY: 43000 1812.9088 10202.9354 6847.0589 72.9843 -67887.7508 -776.8937 0.0000 0.0000 21909.9123 -27818.8448 309.6200 -49728.7571 -27605.9364 308.5564 -162.5999 -138.2268 310890.6178 -14.3400 -15.4644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 373.701 LDB: ============== END OF LOAD BALANCING =============== 373.701 LDB: =============== DONE WITH MIGRATION ================ 373.702 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 374.039 LDB: Largest compute 3095 load 0.039147 is 13.1% of average load 0.299308 LDB: Average compute 0.010203 is 3.4% of average load 0.299308 LDB: TIME 374.043 LOAD: AVG 0.299308 MAX 0.321987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.26 MB LDB: TIME 374.044 LOAD: AVG 0.299308 MAX 0.321987 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: TIME 374.047 LOAD: AVG 0.299308 MAX 0.315701 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: ============== END OF LOAD BALANCING =============== 374.05 LDB: =============== DONE WITH MIGRATION ================ 374.051 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 507.143 -70.2488 204.977 -70.2488 -536.159 -389.884 204.977 -389.884 732.473 GPRESSURE: 43500 317.026 -2.17251 158.344 -92.2618 -257.453 -658.687 141.673 -266.006 707.544 PRESSAVG: 43500 20.0515 49.8442 6.45839 49.8442 128.143 -24.1148 6.45839 -24.1148 -0.756773 GPRESSAVG: 43500 20.8085 47.8623 7.13549 52.8016 129.939 -22.629 5.13906 -21.5042 -0.97732 TIMING: 43500 CPU: 373.706, 0.00851949/step Wall: 373.706, 0.00851949/step, 0.133709 hours remaining, 3772.257812 MB of memory in use. ENERGY: 43500 1879.1925 10236.9804 6872.3352 98.0067 -67892.1099 -501.8441 0.0000 0.0000 21976.5038 -27330.9354 310.5611 -49307.4392 -27197.0574 308.4657 234.4856 255.7057 311724.2776 49.1459 49.9233 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 84.6199 -220.246 -454.332 -220.246 669.439 -185.442 -454.332 -185.442 259.321 GPRESSURE: 44000 197.443 -236 -372.118 90.1089 572.154 -172.413 -427.567 -9.41378 356.973 PRESSAVG: 44000 -10.7162 0.494169 -42.2278 0.494169 25.7048 14.0379 -42.2278 14.0379 2.20857 GPRESSAVG: 44000 -8.93121 0.157007 -40.7248 1.08053 25.1767 14.8385 -40.0039 16.8708 2.43464 TIMING: 44000 CPU: 377.948, 0.00848262/step Wall: 377.948, 0.00848262/step, 0.131952 hours remaining, 3772.257812 MB of memory in use. ENERGY: 44000 1805.9676 10277.6569 6898.3934 78.2785 -67880.1325 -527.1319 0.0000 0.0000 21896.6118 -27450.3563 309.4321 -49346.9680 -27284.1399 310.9718 337.7931 375.5236 311647.3189 5.7324 6.2267 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 -185.284 -245.237 100.822 -245.237 62.5285 -318.421 100.822 -318.421 142.342 GPRESSURE: 44500 -98.6762 -191.587 64.797 -260.388 135.983 -264.948 29.2482 -269.629 82.1876 PRESSAVG: 44500 -162.186 -11.6539 -23.7562 -11.6539 -56.9674 1.71505 -23.7562 1.71505 -1.18236 GPRESSAVG: 44500 -161.653 -7.15419 -23.6605 -14.8994 -57.1657 1.88387 -22.9623 1.24266 -0.348051 TIMING: 44500 CPU: 382.199, 0.00850255/step Wall: 382.199, 0.00850255/step, 0.131081 hours remaining, 3772.257812 MB of memory in use. ENERGY: 44500 1840.1590 10412.3229 6892.7033 83.9050 -68004.0925 -587.6294 0.0000 0.0000 21841.1701 -27521.4614 308.6486 -49362.6316 -27349.5577 310.1961 6.5287 39.8315 310504.6327 -73.4451 -73.0555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 387.3 LDB: ============== END OF LOAD BALANCING =============== 387.3 LDB: =============== DONE WITH MIGRATION ================ 387.301 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 387.641 LDB: Largest compute 142 load 0.038547 is 12.8% of average load 0.299986 LDB: Average compute 0.010203 is 3.4% of average load 0.299986 LDB: TIME 387.643 LOAD: AVG 0.299986 MAX 0.324368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.26 MB LDB: TIME 387.646 LOAD: AVG 0.299986 MAX 0.324368 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: TIME 387.647 LOAD: AVG 0.299986 MAX 0.315715 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: ============== END OF LOAD BALANCING =============== 387.65 LDB: =============== DONE WITH MIGRATION ================ 387.652 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 REASSIGNING VELOCITIES AT STEP 45000 TO 310 KELVIN. PRESSURE: 45000 -86.8834 -187.843 97.4964 -187.843 69.2433 262.666 97.4964 262.666 -661.179 GPRESSURE: 45000 5.6804 -79.479 60.5779 -167.861 15.3336 265.914 48.7813 148.063 -654.657 PRESSAVG: 45000 -154.68 21.2817 -49.5935 21.2817 9.86102 -7.03681 -49.5935 -7.03681 6.01828 GPRESSAVG: 45000 -156.28 21.7265 -47.8266 19.861 10.0009 -6.9788 -51.0035 -6.63232 4.94729 TIMING: 45000 CPU: 386.464, 0.0085301/step Wall: 386.464, 0.0085301/step, 0.130321 hours remaining, 3772.257812 MB of memory 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 1874.2003 10346.6803 6917.2810 94.9223 -67896.1673 -628.6875 0.0000 0.0000 22081.2833 -27210.4876 312.0418 -49291.7709 -26973.3261 309.8419 -226.2731 -211.2145 310491.5013 -46.2669 -47.1105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES 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 127.93 477.208 -191.201 477.208 -486.24 -578.583 -191.201 -578.583 -380.386 GPRESSURE: 45500 78.2792 361.311 -248.92 401.404 -267.327 -523.758 -55.8465 -385.41 -429.717 PRESSAVG: 45500 -50.4662 -7.35634 99.2036 -7.35634 33.3314 4.27293 99.2036 4.27293 -20.8761 GPRESSAVG: 45500 -51.2128 -6.66784 98.7112 -7.40383 31.9528 4.35615 99.6811 4.28442 -21.5432 TIMING: 45500 CPU: 390.73, 0.00853182/step Wall: 390.73, 0.00853182/step, 0.129162 hours remaining, 3772.257812 MB of memory in use. ENERGY: 45500 1873.1561 10439.9056 6867.9346 84.3750 -67742.8224 -729.0388 0.0000 0.0000 21994.9952 -27211.4948 310.8224 -49206.4899 -27004.0917 310.2722 -246.2317 -206.2550 310744.5606 -12.6703 -13.6011 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 -202.493 -427.469 -2.56697 -427.469 102.711 -326.101 -2.56697 -326.101 1261.3 GPRESSURE: 46000 29.6854 -486.706 -81.4156 -386.498 139.385 -428.638 134.578 -253.471 1084.43 PRESSAVG: 46000 -4.2173 60.9804 28.5626 60.9804 70.7202 -28.8455 28.5626 -28.8455 8.83538 GPRESSAVG: 46000 -3.13495 63.1374 28.5234 60.666 71.801 -28.3856 28.0072 -29.247 9.61064 TIMING: 46000 CPU: 395.027, 0.0085935/step Wall: 395.027, 0.0085935/step, 0.128903 hours remaining, 3772.257812 MB of memory in use. ENERGY: 46000 1850.0410 10321.4328 6837.4968 90.1764 -67915.5650 -585.0591 0.0000 0.0000 22096.4284 -27305.0487 312.2558 -49401.4771 -27064.7324 310.0058 387.1715 417.8336 310434.0349 25.1128 26.0922 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 164.431 364.844 -394.303 364.844 50.2873 -24.5173 -394.303 -24.5173 -301.644 GPRESSURE: 46500 139.63 273.927 -68.8785 245.57 -3.55101 -86.6125 -508.209 -202.448 -180.468 PRESSAVG: 46500 41.4064 40.5306 3.41069 40.5306 22.6265 -11.1216 3.41069 -11.1216 11.2344 GPRESSAVG: 46500 40.647 40.5344 5.02158 39.7289 21.9934 -8.3453 1.50506 -12.3473 11.2556 TIMING: 46500 CPU: 399.334, 0.00861546/step Wall: 399.334, 0.00861546/step, 0.128035 hours remaining, 3772.257812 MB of memory in use. ENERGY: 46500 1814.0713 10334.9889 6817.7919 79.2131 -68057.1028 -491.7577 0.0000 0.0000 21936.6245 -27566.1707 309.9975 -49502.7952 -27410.6634 309.5559 -28.9752 -14.7962 311007.1068 25.0891 24.6320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 401.049 LDB: ============== END OF LOAD BALANCING =============== 401.049 LDB: =============== DONE WITH MIGRATION ================ 401.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 401.389 LDB: Largest compute 3137 load 0.038106 is 12.8% of average load 0.298830 LDB: Average compute 0.010178 is 3.4% of average load 0.298830 LDB: TIME 401.391 LOAD: AVG 0.29883 MAX 0.325263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.26 MB LDB: TIME 401.394 LOAD: AVG 0.29883 MAX 0.325263 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: TIME 401.396 LOAD: AVG 0.29883 MAX 0.315173 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: ============== END OF LOAD BALANCING =============== 401.399 LDB: =============== DONE WITH MIGRATION ================ 401.402 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 53.9062 112.128 -215.07 112.128 -173.4 309.769 -215.07 309.769 297.925 GPRESSURE: 47000 103.605 32.343 -223.88 161.932 -118.4 283.117 -308.802 348.375 265.645 PRESSAVG: 47000 -82.3645 -24.777 24.5779 -24.777 -28.0179 33.0817 24.5779 33.0817 1.50327 GPRESSAVG: 47000 -84.1814 -24.5127 26.3632 -22.3957 -29.9004 32.2754 24.0089 34.2755 2.18431 TIMING: 47000 CPU: 403.61, 0.00855148/step Wall: 403.61, 0.00855148/step, 0.125897 hours remaining, 3772.257812 MB of memory in use. ENERGY: 47000 1897.0968 10354.7461 6862.1605 84.5244 -67820.2847 -577.9303 0.0000 0.0000 21859.7527 -27339.9345 308.9112 -49199.6873 -27181.1939 309.6104 59.4770 83.6166 310275.4452 -36.2930 -37.2992 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 -510.665 72.7898 -122.756 72.7898 105.473 63.6793 -122.756 63.6793 -79.6151 GPRESSURE: 47500 -453.665 95.1736 -253.047 142.009 57.3947 66.604 -162.283 119.038 -72.2019 PRESSAVG: 47500 -78.8819 -33.3399 23.6729 -33.3399 -5.62422 56.5273 23.6729 56.5273 2.29593 GPRESSAVG: 47500 -78.6989 -34.266 22.6274 -31.3263 -4.83725 55.5812 22.8927 58.697 1.08365 TIMING: 47500 CPU: 407.934, 0.00864823/step Wall: 407.934, 0.00864823/step, 0.12612 hours remaining, 3772.257812 MB of memory in use. ENERGY: 47500 1844.4576 10401.7434 6907.3055 87.8266 -67695.9846 -702.5905 0.0000 0.0000 21886.4776 -27270.7645 309.2889 -49157.2421 -27129.8760 309.4437 -161.6021 -156.1574 311576.9202 -27.4034 -27.4842 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 -608.191 441.672 -173.275 441.672 -498.311 56.7089 -173.275 56.7089 -485.471 GPRESSURE: 48000 -626.615 205.017 -104.385 243.593 -523.055 -24.7648 -60.223 133.333 -344.554 PRESSAVG: 48000 -41.4036 -59.879 -24.062 -59.879 -20.0672 5.27623 -24.062 5.27623 8.37268 GPRESSAVG: 48000 -44.7953 -60.1316 -24.6546 -57.2168 -18.3945 3.70691 -23.222 4.34572 6.4598 TIMING: 48000 CPU: 412.2, 0.00853188/step Wall: 412.2, 0.00853188/step, 0.123238 hours remaining, 3772.257812 MB of memory in use. ENERGY: 48000 1857.0903 10437.8400 6888.3424 83.7479 -67746.3180 -552.7376 0.0000 0.0000 22037.4578 -26994.5773 311.4224 -49032.0350 -26778.2974 310.6930 -530.6576 -498.0749 312881.3119 -17.6994 -18.9100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 414.761 LDB: ============== END OF LOAD BALANCING =============== 414.761 LDB: =============== DONE WITH MIGRATION ================ 414.762 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 415.103 LDB: Largest compute 2918 load 0.039075 is 13.1% of average load 0.298635 LDB: Average compute 0.010141 is 3.4% of average load 0.298635 LDB: TIME 415.106 LOAD: AVG 0.298635 MAX 0.32409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.26 MB LDB: TIME 415.108 LOAD: AVG 0.298635 MAX 0.32409 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: TIME 415.111 LOAD: AVG 0.298635 MAX 0.314827 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: ============== END OF LOAD BALANCING =============== 415.114 LDB: =============== DONE WITH MIGRATION ================ 415.115 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 102.056 239.78 150.282 239.78 403.366 102.373 150.282 102.373 -117.047 GPRESSURE: 48500 210.706 158.155 150.449 338.08 366.987 131.522 198.902 30.119 -135.572 PRESSAVG: 48500 -36.6729 16.8487 -33.9122 16.8487 -103.245 -3.32062 -33.9122 -3.32062 11.6029 GPRESSAVG: 48500 -39.4841 15.3057 -34.1282 17.4812 -102.952 -4.94743 -34.0363 -4.745 12.7277 TIMING: 48500 CPU: 416.456, 0.00851175/step Wall: 416.456, 0.00851175/step, 0.121765 hours remaining, 3772.257812 MB of memory in use. ENERGY: 48500 1832.5526 10248.1018 6880.1799 79.8077 -67280.7519 -831.2905 0.0000 0.0000 21870.7048 -27200.6957 309.0660 -49071.4004 -27001.9646 310.7316 129.4582 147.3738 311347.2283 -42.7716 -43.2362 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 -280.284 163.881 -354.221 163.881 34.2088 -98.1975 -354.221 -98.1975 -821.797 GPRESSURE: 49000 -175.67 413.741 -407.307 -4.08728 -128.543 -43.9096 -18.4181 106.585 -764.435 PRESSAVG: 49000 -77.5479 12.1015 -38.0024 12.1015 -95.2394 -3.16401 -38.0024 -3.16401 20.8038 GPRESSAVG: 49000 -76.7432 12.693 -37.1582 10.1698 -93.8344 -0.647551 -37.9737 -5.27122 21.0921 TIMING: 49000 CPU: 420.726, 0.00854019/step Wall: 420.726, 0.00854019/step, 0.120986 hours remaining, 3772.257812 MB of memory in use. ENERGY: 49000 1890.5539 10311.7011 6810.3678 97.9879 -67678.3121 -659.1069 0.0000 0.0000 21741.0673 -27485.7410 307.2340 -49226.8083 -27476.3995 310.4246 -355.9574 -356.2163 312042.9516 -50.6611 -49.8285 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 -109.69 179.832 -218.519 179.832 -220.93 -43.7353 -218.519 -43.7353 506.522 GPRESSURE: 49500 -53.8787 90.1343 -130.015 113.166 -306.929 -106.494 -216.241 -18.6879 538.473 PRESSAVG: 49500 -156.971 1.96136 9.05887 1.96136 -218.569 -35.8279 9.05887 -35.8279 -3.26235 GPRESSAVG: 49500 -157.85 0.732365 9.75209 2.52487 -220.652 -36.7468 8.6939 -39.2532 -1.9289 TIMING: 49500 CPU: 425.007, 0.00856249/step Wall: 425.007, 0.00856249/step, 0.120113 hours remaining, 3772.257812 MB of memory in use. ENERGY: 49500 1834.9556 10309.2475 6873.8230 100.4981 -68039.2098 -441.0556 0.0000 0.0000 21972.6371 -27389.1041 310.5064 -49361.7412 -27191.4216 309.3919 58.6339 59.2218 311255.8101 -126.2675 -126.8102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 428.436 LDB: ============== END OF LOAD BALANCING =============== 428.436 LDB: =============== DONE WITH MIGRATION ================ 428.437 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 428.781 LDB: Largest compute 119 load 0.039925 is 13.3% of average load 0.299336 LDB: Average compute 0.010195 is 3.4% of average load 0.299336 LDB: TIME 428.784 LOAD: AVG 0.299336 MAX 0.327252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.26 MB LDB: TIME 428.786 LOAD: AVG 0.299336 MAX 0.327252 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: TIME 428.791 LOAD: AVG 0.299336 MAX 0.31559 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: ============== END OF LOAD BALANCING =============== 428.794 LDB: =============== DONE WITH MIGRATION ================ 428.795 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 -257.726 197.024 245.811 197.024 -329.637 -166.639 245.811 -166.639 -188.319 GPRESSURE: 50000 -202.111 119.435 128.464 280.898 -388.233 -49.9329 340.184 67.7693 -191.431 PRESSAVG: 50000 -158.817 -0.916682 46.9278 -0.916682 -81.8082 11.6897 46.9278 11.6897 -1.83818 GPRESSAVG: 50000 -157.843 -0.322142 47.3454 -2.5231 -82.8518 12.6197 45.798 12.672 -1.78853 TIMING: 50000 CPU: 429.302, 0.00858983/step Wall: 429.302, 0.00858983/step, 0.119303 hours remaining, 3772.257812 MB of memory 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 1832.4615 10352.8329 6887.2403 72.8581 -67822.2097 -560.5240 0.0000 0.0000 21837.4874 -27399.8535 308.5966 -49237.3410 -27316.8396 309.1696 -258.5609 -260.5917 311977.5923 -80.8213 -80.8279 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 118.881 321.966 199.049 321.966 -1.9033 452.867 199.049 452.867 549.457 GPRESSURE: 50500 140.153 339.876 26.2427 381.556 23.115 430.411 79.4017 240.621 567.617 PRESSAVG: 50500 -88.5788 -22.3738 29.9654 -22.3738 -56.068 -21.0222 29.9654 -21.0222 -10.7457 GPRESSAVG: 50500 -88.4055 -21.4129 30.7879 -21.3614 -56.8013 -20.2964 28.11 -21.1912 -10.4608 TIMING: 50500 CPU: 433.578, 0.0085503/step Wall: 433.578, 0.0085503/step, 0.117567 hours remaining, 3772.257812 MB of memory in use. ENERGY: 50500 1837.2730 10232.8999 6837.7270 94.7862 -68064.6496 -478.7488 0.0000 0.0000 22004.2193 -27536.4929 310.9527 -49540.7122 -27402.0455 309.2285 222.1451 243.6282 311617.3532 -51.7975 -51.8892 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 -137.649 -264.236 -265.864 -264.236 -329.96 501.436 -265.864 501.436 75.5262 GPRESSURE: 51000 -309.299 -317.908 -287.134 -142.334 -214.29 471.151 -359.14 429.487 153.201 PRESSAVG: 51000 -77.0775 -51.7856 12.1239 -51.7856 18.5107 21.1049 12.1239 21.1049 -1.82875 GPRESSAVG: 51000 -76.533 -52.7703 12.0978 -49.5024 18.7973 21.7315 14.2487 20.8132 -1.19983 TIMING: 51000 CPU: 437.85, 0.0085446/step Wall: 437.85, 0.0085446/step, 0.116302 hours remaining, 3772.257812 MB of memory in use. ENERGY: 51000 1871.1507 10232.3496 6866.6271 81.7948 -67677.4864 -753.2514 0.0000 0.0000 22070.8534 -27307.9622 311.8944 -49378.8156 -27046.9778 308.0337 -130.6940 -123.4625 311543.7166 -20.1319 -19.6452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 442.103 LDB: ============== END OF LOAD BALANCING =============== 442.103 LDB: =============== DONE WITH MIGRATION ================ 442.104 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 442.443 LDB: Largest compute 2918 load 0.040172 is 13.4% of average load 0.298757 LDB: Average compute 0.010203 is 3.4% of average load 0.298757 LDB: TIME 442.446 LOAD: AVG 0.298757 MAX 0.323626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.26 MB LDB: TIME 442.448 LOAD: AVG 0.298757 MAX 0.323626 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: TIME 442.452 LOAD: AVG 0.298757 MAX 0.315123 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: ============== END OF LOAD BALANCING =============== 442.455 LDB: =============== DONE WITH MIGRATION ================ 442.457 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 75.2426 -318.374 333.269 -318.374 -58.6267 81.0557 333.269 81.0557 -103.386 GPRESSURE: 51500 140.268 -137.111 272.337 -438.63 -135.379 -86.2697 423.012 -136.758 -42.1313 PRESSAVG: 51500 -80.1205 -75.1902 44.0854 -75.1902 -58.5881 12.2843 44.0854 12.2843 -2.87913 GPRESSAVG: 51500 -77.4858 -72.8646 43.3063 -71.9264 -60.1922 11.4963 44.8536 17.6883 -4.29657 TIMING: 51500 CPU: 442.119, 0.00853793/step Wall: 442.119, 0.00853793/step, 0.115025 hours remaining, 3772.257812 MB of memory in use. ENERGY: 51500 1872.5710 10233.4386 6842.6464 72.2446 -67801.6621 -563.2906 0.0000 0.0000 22204.2138 -27139.8383 313.7790 -49344.0521 -26858.8768 309.9188 -28.9234 -12.4141 310218.8545 -47.1959 -47.3249 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 -470.93 -296.165 -24.8039 -296.165 -353.481 189.421 -24.8039 189.421 -982.404 GPRESSURE: 52000 -407.011 -256.833 -102.279 -399.141 -318.457 222.783 -224.699 392.851 -1025.8 PRESSAVG: 52000 27.1488 -71.6618 52.7258 -71.6618 -63.896 -24.2703 52.7258 -24.2703 -9.604 GPRESSAVG: 52000 27.2633 -72.1745 52.1033 -70.7745 -63.4927 -22.5965 52.0372 -23.6947 -9.238 TIMING: 52000 CPU: 446.372, 0.00850585/step Wall: 446.372, 0.00850585/step, 0.113411 hours remaining, 3772.257812 MB of memory in use. ENERGY: 52000 1913.8855 10263.2310 6920.5219 81.9990 -67537.9893 -687.1455 0.0000 0.0000 21853.6838 -27191.8136 308.8254 -49045.4974 -27176.1078 311.3225 -602.2719 -583.7560 313210.2519 -15.4504 -15.1558 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 132.767 160.181 -74.6888 160.181 -232.569 335.062 -74.6888 335.062 -109.072 GPRESSURE: 52500 30.8717 144.221 -164.311 265.842 -177.443 249.778 183.537 106.835 -99.8428 PRESSAVG: 52500 -41.1755 -77.518 32.639 -77.518 -81.8554 -23.1375 32.639 -23.1375 5.34742 GPRESSAVG: 52500 -42.6411 -78.236 34.8795 -77.5063 -79.5696 -23.7212 32.1463 -22.0127 5.99079 TIMING: 52500 CPU: 450.637, 0.00853115/step Wall: 450.637, 0.00853115/step, 0.112564 hours remaining, 3772.257812 MB of memory in use. ENERGY: 52500 1894.7352 10347.0868 6909.3740 90.7340 -67846.2256 -482.4457 0.0000 0.0000 21879.2192 -27207.5221 309.1863 -49086.7413 -27057.4819 310.2403 -69.6249 -82.1380 312222.4107 -39.2278 -38.7400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 455.753 LDB: ============== END OF LOAD BALANCING =============== 455.753 LDB: =============== DONE WITH MIGRATION ================ 455.754 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 456.095 LDB: Largest compute 2917 load 0.038072 is 12.8% of average load 0.298170 LDB: Average compute 0.010177 is 3.4% of average load 0.298170 LDB: TIME 456.098 LOAD: AVG 0.29817 MAX 0.332542 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.26 MB LDB: TIME 456.1 LOAD: AVG 0.29817 MAX 0.332542 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: TIME 456.104 LOAD: AVG 0.29817 MAX 0.314349 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: ============== END OF LOAD BALANCING =============== 456.107 LDB: =============== DONE WITH MIGRATION ================ 456.11 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 53000 TO 310 KELVIN. PRESSURE: 53000 286.737 259.109 -240.657 259.109 576.569 -168.926 -240.657 -168.926 952.426 GPRESSURE: 53000 227.651 235.646 -273.749 263.175 562.773 -105.29 -92.8424 -197.956 1088.82 PRESSAVG: 53000 3.95631 -39.3963 9.27736 -39.3963 -30.3514 3.3181 9.27736 3.3181 -11.1885 GPRESSAVG: 53000 4.67685 -41.5335 8.88804 -40.0207 -31.5702 3.99546 11.843 3.54801 -10.1272 TIMING: 53000 CPU: 454.91, 0.00854628/step Wall: 454.91, 0.00854628/step, 0.111576 hours remaining, 3772.257812 MB of memory in use. ENERGY: 53000 1823.8443 10393.6547 6895.9656 81.9569 -67665.8175 -672.3700 0.0000 0.0000 21930.4437 -27212.3222 309.9102 -49142.7659 -27024.0731 309.6594 605.2439 626.4130 311698.6003 -12.5279 -12.3402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 -0.843195 -310.058 132.876 -310.058 -125.312 -291.985 132.876 -291.985 625.751 GPRESSURE: 53500 147.42 -200.183 78.3468 -268.851 -142.751 -284.668 -39.6281 -74.5422 475.886 PRESSAVG: 53500 62.5204 12.6579 -51.7746 12.6579 -58.6399 -51.3977 -51.7746 -51.3977 -6.01273 GPRESSAVG: 53500 64.617 13.4121 -53.7735 12.1381 -58.7549 -50.7382 -49.1322 -50.159 -7.32292 TIMING: 53500 CPU: 459.185, 0.00854949/step Wall: 459.185, 0.00854949/step, 0.110431 hours remaining, 3772.257812 MB of memory in use. ENERGY: 53500 1842.5139 10285.3505 6870.6924 72.9744 -67653.6621 -633.6099 0.0000 0.0000 21863.4405 -27352.3003 308.9633 -49215.7408 -27258.8413 310.6345 166.5321 160.1849 310021.4817 -0.7107 -0.4869 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 19.6897 47.5663 131.566 47.5663 -5.6395 15.5546 131.566 15.5546 264.01 GPRESSURE: 54000 217.842 -26.6749 179.809 122.493 -67.7308 161.426 122.074 -1.42349 232.13 PRESSAVG: 54000 21.1422 15.8742 40.8669 15.8742 -17.6931 -25.7029 40.8669 -25.7029 2.47117 GPRESSAVG: 54000 23.482 16.3375 42.3629 13.7757 -17.5221 -25.6912 41.4726 -24.6799 1.28041 TIMING: 54000 CPU: 463.509, 0.00864808/step Wall: 463.509, 0.00864808/step, 0.110503 hours remaining, 3772.257812 MB of memory in use. ENERGY: 54000 1870.5602 10240.2216 6899.3816 77.2544 -67664.8761 -678.1984 0.0000 0.0000 22092.9931 -27162.6637 312.2072 -49255.6568 -26998.3174 309.5440 92.6866 127.4136 309793.2342 1.9735 2.4134 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 -233.049 -81.459 7.95068 -81.459 534.209 -11.3083 7.95068 -11.3083 -387.958 GPRESSURE: 54500 -272.032 -22.8467 -60.3505 -71.7987 530.736 24.2341 294.692 -105.527 -305.407 PRESSAVG: 54500 -1.88439 6.7666 24.5155 6.7666 -6.10499 -39.3864 24.5155 -39.3864 -6.16931 GPRESSAVG: 54500 -1.70761 8.45063 23.6278 5.69879 -7.66884 -39.2731 25.4695 -39.8876 -5.56366 TIMING: 54500 CPU: 467.791, 0.00856353/step Wall: 467.791, 0.00856353/step, 0.108234 hours remaining, 3772.257812 MB of memory in use. ENERGY: 54500 1902.8638 10340.7215 6855.4666 81.5511 -67726.1149 -630.6850 0.0000 0.0000 21991.4165 -27184.7803 310.7718 -49176.1969 -27054.5139 310.2862 -28.9325 -15.5677 310956.2174 -4.7196 -4.9800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 469.506 LDB: ============== END OF LOAD BALANCING =============== 469.506 LDB: =============== DONE WITH MIGRATION ================ 469.507 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 469.85 LDB: Largest compute 2918 load 0.038798 is 13.0% of average load 0.298850 LDB: Average compute 0.010197 is 3.4% of average load 0.298850 LDB: TIME 469.852 LOAD: AVG 0.29885 MAX 0.329035 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.26 MB LDB: TIME 469.855 LOAD: AVG 0.29885 MAX 0.329035 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: TIME 469.858 LOAD: AVG 0.29885 MAX 0.315037 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: ============== END OF LOAD BALANCING =============== 469.86 LDB: =============== DONE WITH MIGRATION ================ 469.862 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 -310.099 200.156 -82.7959 200.156 -473.743 -330.468 -82.7959 -330.468 -342.676 GPRESSURE: 55000 -291.093 167.605 -175.006 112.256 -514.344 -416.615 -136.668 -53.846 -222.082 PRESSAVG: 55000 -10.6322 -11.3878 48.4761 -11.3878 14.1167 -2.62295 48.4761 -2.62295 4.98134 GPRESSAVG: 55000 -11.551 -12.1322 49.027 -11.9155 13.6892 -1.93441 46.8253 -1.24921 3.54855 TIMING: 55000 CPU: 472.068, 0.00855315/step Wall: 472.068, 0.00855315/step, 0.106914 hours remaining, 3772.257812 MB of memory 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 1852.8503 10397.2722 6874.7485 88.1142 -67867.8356 -809.4291 0.0000 0.0000 21970.2195 -27494.0601 310.4723 -49464.2796 -27351.7017 310.0915 -375.5058 -342.5066 309372.0364 2.8220 1.8956 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 -188.619 -137.911 -48.8199 -137.911 -218.038 224.466 -48.8199 224.466 470.233 GPRESSURE: 55500 -63.6952 -152.821 26.3493 -99.2673 -117.265 124.956 162.15 178.804 376.319 PRESSAVG: 55500 -67.6522 3.62388 -47.9151 3.62388 -99.9567 20.8737 -47.9151 20.8737 -2.74122 GPRESSAVG: 55500 -68.2531 5.205 -47.7148 2.17161 -97.7605 19.8393 -49.3727 21.3715 -3.88794 TIMING: 55500 CPU: 476.346, 0.00855666/step Wall: 476.346, 0.00855666/step, 0.10577 hours remaining, 3772.257812 MB of memory in use. ENERGY: 55500 1867.5650 10322.1312 6836.0341 92.0801 -67398.5906 -765.9176 0.0000 0.0000 21857.5209 -27189.1769 308.8797 -49046.6978 -26945.5996 309.1377 21.1917 65.1195 310481.4870 -56.7834 -56.6339 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 -351.279 -126.453 392.806 -126.453 -574.229 -200.181 392.806 -200.181 -166.938 GPRESSURE: 56000 -488.572 21.9432 273.517 3.72148 -406.869 -178.867 286.85 -36.3931 -166.308 PRESSAVG: 56000 -149.174 41.8546 4.29756 41.8546 -149.788 -30.5976 4.29756 -30.5976 16.4207 GPRESSAVG: 56000 -148.647 41.6691 6.78841 40.2577 -150.504 -30.627 4.5709 -27.29 17.3417 TIMING: 56000 CPU: 480.658, 0.00862424/step Wall: 480.658, 0.00862424/step, 0.105407 hours remaining, 3772.257812 MB of memory in use. ENERGY: 56000 1873.1593 10219.6138 6867.7727 77.3980 -67406.8805 -752.2828 0.0000 0.0000 21859.3648 -27261.8548 308.9057 -49121.2195 -27077.0520 310.3160 -364.1486 -353.9162 312249.4952 -94.1805 -93.9362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 483.229 LDB: ============== END OF LOAD BALANCING =============== 483.23 LDB: =============== DONE WITH MIGRATION ================ 483.231 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 483.57 LDB: Largest compute 2918 load 0.040320 is 13.5% of average load 0.298475 LDB: Average compute 0.010185 is 3.4% of average load 0.298475 LDB: TIME 483.574 LOAD: AVG 0.298475 MAX 0.323667 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.26 MB LDB: TIME 483.575 LOAD: AVG 0.298475 MAX 0.323667 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: TIME 483.58 LOAD: AVG 0.298475 MAX 0.314606 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: ============== END OF LOAD BALANCING =============== 483.583 LDB: =============== DONE WITH MIGRATION ================ 483.585 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 -607.789 -22.8358 136.154 -22.8358 101.452 287.015 136.154 287.015 -203.319 GPRESSURE: 56500 -504.933 91.8177 61.4536 76.3888 48.5584 370.501 301.898 265.407 -207.042 PRESSAVG: 56500 -93.1 29.6683 82.0941 29.6683 -78.1443 36.966 82.0941 36.966 -9.16367 GPRESSAVG: 56500 -94.9654 28.8282 82.4882 30.0328 -77.525 36.6662 81.1925 38.024 -9.42256 TIMING: 56500 CPU: 484.935, 0.00855431/step Wall: 484.935, 0.00855431/step, 0.103365 hours remaining, 3772.257812 MB of memory in use. ENERGY: 56500 1894.9285 10252.9036 6913.3503 71.4666 -67722.1780 -538.1853 0.0000 0.0000 21935.3281 -27192.3861 309.9792 -49127.7143 -26929.1169 309.6525 -236.5521 -221.1389 311383.0972 -60.1360 -60.6376 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 -79.1677 -90.1274 -156.656 -90.1274 -10.2079 -115.502 -156.656 -115.502 -244.064 GPRESSURE: 57000 -86.8352 -19.0728 -219.492 41.4073 115.412 -143.032 -162.507 -174.705 -238.916 PRESSAVG: 57000 -199.775 24.0354 49.0195 24.0354 -103.357 55.8965 49.0195 55.8965 6.39069 GPRESSAVG: 57000 -199.404 23.8936 49.0135 23.3358 -102.968 56.8098 49.4228 53.8484 5.87036 TIMING: 57000 CPU: 489.187, 0.00850399/step Wall: 489.187, 0.00850399/step, 0.101575 hours remaining, 3772.257812 MB of memory in use. ENERGY: 57000 1858.2472 10408.6770 6867.6820 77.2190 -67968.4096 -519.3248 0.0000 0.0000 21907.3139 -27368.5952 309.5833 -49275.9091 -27177.6747 310.2528 -111.1465 -70.1130 311380.3521 -98.9139 -98.8338 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 226.479 -65.8313 54.3746 -65.8313 329.712 106.692 54.3746 106.692 -137.251 GPRESSURE: 57500 161.405 -31.3065 -199.471 63.9855 375.081 118.233 124.288 9.93367 6.41533 PRESSAVG: 57500 -82.9667 35.4231 9.05489 35.4231 -3.52065 27.853 9.05489 27.853 -1.0685 GPRESSAVG: 57500 -83.1695 35.6992 10.1881 35.2619 -3.67127 27.9364 8.61027 28.3853 0.0998807 TIMING: 57500 CPU: 493.484, 0.0085944/step Wall: 493.484, 0.0085944/step, 0.101462 hours remaining, 3772.257812 MB of memory in use. ENERGY: 57500 1857.8018 10341.0360 6857.5162 77.4486 -67903.5290 -429.3896 0.0000 0.0000 21985.1386 -27213.9774 310.6831 -49199.1160 -27071.6613 310.8578 139.6467 180.9672 310041.6791 -29.1853 -28.9136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 496.896 LDB: ============== END OF LOAD BALANCING =============== 496.896 LDB: =============== DONE WITH MIGRATION ================ 496.898 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 497.244 LDB: Largest compute 2866 load 0.038793 is 12.9% of average load 0.301654 LDB: Average compute 0.010238 is 3.4% of average load 0.301654 LDB: TIME 497.247 LOAD: AVG 0.301654 MAX 0.330279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.26 MB LDB: TIME 497.25 LOAD: AVG 0.301654 MAX 0.330279 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: TIME 497.255 LOAD: AVG 0.301654 MAX 0.318054 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.26 MB LDB: ============== END OF LOAD BALANCING =============== 497.258 LDB: =============== DONE WITH MIGRATION ================ 497.259 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 183.281 -7.53749 98.8131 -7.53749 -71.215 -82.1578 98.8131 -82.1578 -581.037 GPRESSURE: 58000 55.4388 -37.9148 100.659 46.1371 64.4857 89.218 -70.5265 186.143 -584.866 PRESSAVG: 58000 -14.4226 1.1389 -9.85625 1.1389 27.6023 31.7997 -9.85625 31.7997 15.9389 GPRESSAVG: 58000 -14.7754 -0.0289847 -8.45381 4.0048 28.8532 32.6755 -11.7902 34.3585 15.69 TIMING: 58000 CPU: 497.772, 0.00857457/step Wall: 497.772, 0.00857457/step, 0.100037 hours remaining, 3778.257812 MB of memory in use. ENERGY: 58000 1853.1163 10401.6326 6781.0143 78.7951 -67729.9657 -721.9386 0.0000 0.0000 21807.8706 -27529.4754 308.1780 -49337.3460 -27433.0276 310.5481 -156.3237 -154.9806 310358.4410 9.7062 9.9226 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 -223.653 -148.092 -217.731 -148.092 -125.253 228.88 -217.731 228.88 787.993 GPRESSURE: 58500 -338.407 -114.541 -134.398 30.3779 -121.699 214.921 -163.698 182.929 943.689 PRESSAVG: 58500 -69.2289 -37.6266 37.9207 -37.6266 -28.5232 32.0024 37.9207 32.0024 -10.0687 GPRESSAVG: 58500 -69.34 -37.2845 39.5428 -37.5524 -31.3904 30.3787 37.866 32.5948 -11.7104 TIMING: 58500 CPU: 502.07, 0.00859666/step Wall: 502.07, 0.00859666/step, 0.0991003 hours remaining, 3778.257812 MB of memory in use. ENERGY: 58500 1874.1091 10353.1204 6875.1903 80.8308 -67926.7715 -590.9959 0.0000 0.0000 21940.5421 -27393.9746 310.0529 -49334.5167 -27173.8249 309.0268 146.3621 161.1941 311416.7420 -35.9403 -37.4802 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 -134.725 346.037 59.2026 346.037 -289.231 310.162 59.2026 310.162 42.6094 GPRESSURE: 59000 -235.318 314.238 -18.1453 64.4713 -176.541 312.04 -120.678 96.5966 42.4586 PRESSAVG: 59000 -71.8219 12.6069 -6.45212 12.6069 -28.1407 45.1017 -6.45212 45.1017 13.9426 GPRESSAVG: 59000 -72.0696 14.0075 -6.49406 12.0975 -29.3629 46.5555 -7.20128 44.1608 13.8486 TIMING: 59000 CPU: 506.335, 0.00852912/step Wall: 506.335, 0.00852912/step, 0.0971372 hours remaining, 3778.257812 MB of memory in use. ENERGY: 59000 1887.6671 10399.1491 6858.5920 76.7178 -67698.0363 -727.1175 0.0000 0.0000 21919.9265 -27283.1013 309.7615 -49203.0278 -27114.8962 309.7579 -127.1154 -123.1335 312280.2784 -28.6733 -29.1946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 510.588 LDB: ============== END OF LOAD BALANCING =============== 510.589 LDB: =============== DONE WITH MIGRATION ================ 510.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 510.931 LDB: Largest compute 119 load 0.040730 is 13.6% of average load 0.298779 LDB: Average compute 0.010195 is 3.4% of average load 0.298779 LDB: TIME 510.934 LOAD: AVG 0.298779 MAX 0.323354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.26 MB LDB: TIME 510.936 LOAD: AVG 0.298779 MAX 0.323354 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3778.26 MB LDB: TIME 510.941 LOAD: AVG 0.298779 MAX 0.315015 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3778.26 MB LDB: ============== END OF LOAD BALANCING =============== 510.944 LDB: =============== DONE WITH MIGRATION ================ 510.946 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 59500 TO 310 KELVIN. PRESSURE: 59500 -581.67 249.94 -595.937 249.94 -116.255 62.3741 -595.937 62.3741 -411.117 GPRESSURE: 59500 -718.743 258.418 -656.313 320.329 -58.1232 180.134 -612.886 -146.917 -338.536 PRESSAVG: 59500 -66.1849 -27.1929 0.60607 -27.1929 -24.9091 57.1079 0.60607 57.1079 -14.4403 GPRESSAVG: 59500 -64.9056 -26.6395 0.747149 -25.0938 -26.6938 56.4831 0.945883 57.8745 -13.7576 TIMING: 59500 CPU: 510.595, 0.00852092/step Wall: 510.595, 0.00852092/step, 0.0958603 hours remaining, 3778.257812 MB of memory in use. ENERGY: 59500 1845.6006 10491.7730 6833.8337 85.4107 -67893.1809 -673.3133 0.0000 0.0000 21941.0000 -27368.8762 310.0593 -49309.8762 -27299.5036 310.6724 -369.6807 -371.8007 310459.6404 -35.1781 -35.1190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 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 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 -97.9959 -575.336 -338.086 -575.336 378.191 -43.8289 -338.086 -43.8289 609.232 GPRESSURE: 60000 72.1177 -481.437 -191.707 -400.552 234.246 5.75931 -548.103 -154.679 517.766 PRESSAVG: 60000 -1.74493 12.4856 -13.3001 12.4856 26.5732 14.1769 -13.3001 14.1769 5.1746 GPRESSAVG: 60000 -0.92968 13.1349 -14.0887 12.2082 24.7962 15.4259 -14.6958 11.9508 4.36521 TIMING: 60000 CPU: 514.887, 0.0085844/step Wall: 514.887, 0.0085844/step, 0.0953822 hours remaining, 3778.257812 MB of memory 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 1886.1355 10276.6934 6866.1673 79.7159 -68101.7551 -489.7913 0.0000 0.0000 21939.5580 -27543.2762 310.0390 -49482.8342 -27428.1668 310.0082 296.4755 274.7102 309836.6920 10.0010 9.4106 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 91.7932 97.3161 -327.034 97.3161 -30.9529 -385.329 -327.034 -385.329 -35.1675 GPRESSURE: 60500 -4.18024 117.515 -415.195 -30.0827 163.993 -470.368 -378.994 -423.172 -18.0854 PRESSAVG: 60500 62.8203 46.0022 -30.8089 46.0022 37.7423 -31.6581 -30.8089 -31.6581 6.94268 GPRESSAVG: 60500 64.0561 44.0065 -30.2764 44.3507 37.5704 -30.0437 -29.5345 -30.827 8.33868 TIMING: 60500 CPU: 519.159, 0.00854292/step Wall: 519.159, 0.00854292/step, 0.0937348 hours remaining, 3778.257812 MB of memory in use. ENERGY: 60500 1920.1356 10298.4711 6868.8318 85.1516 -67779.7174 -684.9171 0.0000 0.0000 22004.2820 -27287.7624 310.9536 -49292.0444 -27077.7868 309.4390 8.5576 47.2426 310662.7604 35.8351 36.6551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 524.32 LDB: ============== END OF LOAD BALANCING =============== 524.32 LDB: =============== DONE WITH MIGRATION ================ 524.322 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 524.666 LDB: Largest compute 119 load 0.040552 is 13.5% of average load 0.299913 LDB: Average compute 0.010183 is 3.4% of average load 0.299913 LDB: TIME 524.668 LOAD: AVG 0.299913 MAX 0.333444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.26 MB LDB: TIME 524.671 LOAD: AVG 0.299913 MAX 0.333444 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3778.26 MB LDB: TIME 524.674 LOAD: AVG 0.299913 MAX 0.316252 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3778.26 MB LDB: ============== END OF LOAD BALANCING =============== 524.677 LDB: =============== DONE WITH MIGRATION ================ 524.679 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 187.431 183.755 -7.08975 183.755 -174.913 202.24 -7.08975 202.24 -526.289 GPRESSURE: 61000 101.821 269.548 31.2133 177.622 31.8116 231.948 -83.8657 -91.0309 -556.24 PRESSAVG: 61000 50.0678 -33.8362 3.93772 -33.8362 -50.099 4.68678 3.93772 4.68678 -10.7769 GPRESSAVG: 61000 50.3887 -35.3766 4.86163 -32.2228 -49.0478 4.01046 4.24159 3.81277 -9.82792 TIMING: 61000 CPU: 523.491, 0.00866509/step Wall: 523.491, 0.00866509/step, 0.0938718 hours remaining, 3778.257812 MB of memory in use. ENERGY: 61000 1836.6481 10373.6362 6810.2297 86.4632 -67794.4921 -623.2077 0.0000 0.0000 21949.9457 -27360.7769 310.1858 -49310.7226 -27132.1293 310.2052 -171.2569 -140.8690 311766.4980 -3.6027 -2.8290 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 86.7025 -76.348 -636.013 -76.348 -154.628 224.344 -636.013 224.344 -458.912 GPRESSURE: 61500 -175.899 239.948 -604.773 -99.3592 -56.1335 286.354 -402.981 374.939 -233.174 PRESSAVG: 61500 22.9303 -3.00626 55.5745 -3.00626 39.9823 -7.85521 55.5745 -7.85521 11.1383 GPRESSAVG: 61500 23.7714 -0.791141 55.8254 -4.98864 40.5225 -8.16987 55.1883 -8.02428 10.0601 TIMING: 61500 CPU: 527.751, 0.00852009/step Wall: 527.751, 0.00852009/step, 0.0911177 hours remaining, 3778.257812 MB of memory in use. ENERGY: 61500 1890.2861 10382.8816 6825.2291 75.8695 -67926.3177 -485.4474 0.0000 0.0000 21909.7231 -27327.7757 309.6174 -49237.4988 -27093.9271 310.6017 -175.6122 -155.0688 311891.9514 24.6836 24.7847 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 -399.138 123.968 294.747 123.968 519.243 -116.151 294.747 -116.151 -708.49 GPRESSURE: 62000 -356.539 4.47536 275.494 33.4607 457.406 -76.8416 322.255 58.3024 -590.03 PRESSAVG: 62000 -57.9215 32.812 53.615 32.812 44.6947 16.9587 53.615 16.9587 -15.8648 GPRESSAVG: 62000 -57.6755 29.4586 53.446 32.2984 45.4907 17.1551 53.201 19.364 -15.5566 TIMING: 62000 CPU: 532.015, 0.008528/step Wall: 532.015, 0.008528/step, 0.0900178 hours remaining, 3778.257812 MB of memory in use. ENERGY: 62000 1922.3848 10388.8029 6809.1703 83.0527 -67793.9441 -647.1418 0.0000 0.0000 21852.3314 -27385.3436 308.8063 -49237.6751 -27220.0437 310.5346 -196.1282 -163.0541 311512.6874 -9.6972 -9.2471 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 188.3 -194.291 108.794 -194.291 362.287 86.8556 108.794 86.8556 -442.878 GPRESSURE: 62500 245.181 -188.775 21.774 -175.161 220.595 101.46 119.67 8.79631 -305.958 PRESSAVG: 62500 61.0529 -20.0717 46.7877 -20.0717 26.7492 14.5827 46.7877 14.5827 -12.4373 GPRESSAVG: 62500 60.6911 -19.9889 45.1576 -19.9618 27.0648 13.7859 47.6423 15.162 -13.8433 TIMING: 62500 CPU: 536.301, 0.008572/step Wall: 536.301, 0.008572/step, 0.0892916 hours remaining, 3778.257812 MB of memory in use. ENERGY: 62500 1844.0335 10224.1190 6864.3890 90.3420 -68113.0492 -431.4043 0.0000 0.0000 21895.3557 -27626.2143 309.4143 -49521.5700 -27418.9793 309.5799 35.9028 53.2726 311449.9792 25.1216 24.6375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 538.02 LDB: ============== END OF LOAD BALANCING =============== 538.02 LDB: =============== DONE WITH MIGRATION ================ 538.022 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 538.36 LDB: Largest compute 2962 load 0.039833 is 13.3% of average load 0.298608 LDB: Average compute 0.010172 is 3.4% of average load 0.298608 LDB: TIME 538.363 LOAD: AVG 0.298608 MAX 0.329055 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.26 MB LDB: TIME 538.365 LOAD: AVG 0.298608 MAX 0.329055 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3778.26 MB LDB: TIME 538.369 LOAD: AVG 0.298608 MAX 0.314926 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3778.26 MB LDB: ============== END OF LOAD BALANCING =============== 538.372 LDB: =============== DONE WITH MIGRATION ================ 538.374 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 538.483 -226.238 -75.1688 -226.238 -17.9125 63.8539 -75.1688 63.8539 132.508 GPRESSURE: 63000 637.399 -292.466 -113.27 -203.887 31.6695 106.893 -93.0287 51.3295 26.6713 PRESSAVG: 63000 -150.254 -62.3406 10.6245 -62.3406 5.09705 -18.2 10.6245 -18.2 18.6873 GPRESSAVG: 63000 -148.701 -63.789 9.4406 -63.2509 5.87148 -18.4114 13.0467 -16.2194 18.8013 TIMING: 63000 CPU: 540.615, 0.00862702/step Wall: 540.615, 0.00862702/step, 0.0886666 hours remaining, 3784.257812 MB of memory in use. ENERGY: 63000 1901.6595 10372.3934 6857.8294 88.7257 -67871.6678 -752.0416 0.0000 0.0000 21888.5243 -27514.5772 309.3178 -49403.1015 -27351.3261 308.8270 217.6928 231.9133 310088.1646 -42.1565 -41.3429 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 87.1726 -338.793 148.895 -338.793 -89.7372 -366.269 148.895 -366.269 -232.266 GPRESSURE: 63500 47.784 -251.234 38.469 -317.676 -100.685 -381.808 224.723 -319.253 -191.569 PRESSAVG: 63500 -20.8555 -78.6505 -35.1437 -78.6505 -80.397 9.41962 -35.1437 9.41962 -4.59765 GPRESSAVG: 63500 -20.9668 -79.0054 -33.8768 -79.6577 -81.3721 11.0609 -35.8037 9.56427 -4.16939 TIMING: 63500 CPU: 544.883, 0.00853663/step Wall: 544.883, 0.00853663/step, 0.0865519 hours remaining, 3784.257812 MB of memory in use. ENERGY: 63500 1853.0158 10396.7066 6905.0991 85.4389 -67879.2405 -545.1323 0.0000 0.0000 21722.8860 -27461.2264 306.9771 -49184.1124 -27410.5634 310.7633 -78.2768 -81.4901 311425.2789 -35.2834 -35.5028 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 -34.1281 615.292 -3.98593 615.292 -759.703 117.606 -3.98593 117.606 -383.177 GPRESSURE: 64000 -130.843 459.078 -119.725 536 -565.143 391.102 -86.2157 -63.2883 -422.453 PRESSAVG: 64000 -43.4947 7.19014 57.6618 7.19014 -3.08164 27.1962 57.6618 27.1962 0.92168 GPRESSAVG: 64000 -42.2554 5.93771 57.1247 7.57587 -2.84752 28.349 58.4846 25.9768 -0.645423 TIMING: 64000 CPU: 549.171, 0.00857665/step Wall: 549.171, 0.00857665/step, 0.0857665 hours remaining, 3784.257812 MB of memory in use. ENERGY: 64000 1915.7387 10344.5362 6838.9785 82.3144 -67663.1786 -727.0606 0.0000 0.0000 21982.1270 -27226.5444 310.6405 -49208.6714 -27071.7725 308.9616 -392.3361 -372.8129 310863.5132 -15.2182 -15.2495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 551.734 LDB: ============== END OF LOAD BALANCING =============== 551.734 LDB: =============== DONE WITH MIGRATION ================ 551.735 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 552.077 LDB: Largest compute 2962 load 0.038983 is 13.0% of average load 0.300640 LDB: Average compute 0.010221 is 3.4% of average load 0.300640 LDB: TIME 552.08 LOAD: AVG 0.30064 MAX 0.328528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.26 MB LDB: TIME 552.082 LOAD: AVG 0.30064 MAX 0.328528 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3784.26 MB LDB: TIME 552.086 LOAD: AVG 0.30064 MAX 0.317104 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3784.26 MB LDB: ============== END OF LOAD BALANCING =============== 552.088 LDB: =============== DONE WITH MIGRATION ================ 552.091 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 325.183 116.583 -316.111 116.583 308.097 -111.535 -316.111 -111.535 169.013 GPRESSURE: 64500 306.459 252.882 -400.685 200.987 143.085 -197.909 -292.042 -63.5438 391.65 PRESSAVG: 64500 66.2873 -1.86361 33.8471 -1.86361 76.4925 72.6333 33.8471 72.6333 3.54921 GPRESSAVG: 64500 66.9283 -1.10404 34.9991 -1.15191 74.8185 75.0072 34.2226 71.7713 5.78343 TIMING: 64500 CPU: 553.447, 0.00855129/step Wall: 553.447, 0.00855129/step, 0.0843253 hours remaining, 3790.257812 MB of memory in use. ENERGY: 64500 1834.8243 10374.1185 6850.6755 77.5525 -67981.2498 -510.1566 0.0000 0.0000 22003.8623 -27350.3732 310.9477 -49354.2355 -27153.5858 310.9294 267.4310 280.3981 310634.2821 48.7763 49.1767 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 203.084 -7.18098 -82.6819 -7.18098 -348.515 506.324 -82.6819 506.324 -664.024 GPRESSURE: 65000 153.777 -2.77154 -58.1672 84.3429 -355.887 603.51 38.3224 547.778 -540.784 PRESSAVG: 65000 52.0803 16.9788 -61.7364 16.9788 73.9274 26.2732 -61.7364 26.2732 19.6467 GPRESSAVG: 65000 51.856 19.6545 -60.6079 18.3603 74.1735 25.0219 -62.2117 27.9256 19.4436 TIMING: 65000 CPU: 557.715, 0.00853561/step Wall: 557.715, 0.00853561/step, 0.0829851 hours remaining, 3790.257812 MB of memory 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 1885.7280 10360.3770 6807.5812 77.4910 -67886.5426 -423.5816 0.0000 0.0000 21893.2784 -27285.6687 309.3850 -49178.9471 -27092.3232 309.9538 -269.8182 -247.6314 310424.5356 48.5515 48.4910 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 -194.144 19.2041 33.0067 19.2041 -159.411 21.9943 33.0067 21.9943 287.322 GPRESSURE: 65500 -138.83 -67.9625 -47.8912 -63.3726 -140.752 -63.981 120.139 121.084 283.083 PRESSAVG: 65500 19.1381 -21.0911 -51.0393 -21.0911 -22.3866 -57.573 -51.0393 -57.573 10.6209 GPRESSAVG: 65500 18.6137 -19.6936 -50.2889 -20.6904 -21.2255 -57.5436 -50.4677 -57.4012 9.95903 TIMING: 65500 CPU: 561.963, 0.00849696/step Wall: 561.963, 0.00849696/step, 0.0814292 hours remaining, 3790.257812 MB of memory in use. ENERGY: 65500 1861.6535 10373.1550 6824.9495 79.4081 -67723.2216 -640.6317 0.0000 0.0000 21829.8586 -27394.8286 308.4888 -49224.6873 -27234.3046 310.8566 -22.0778 1.1668 311031.8372 2.4575 2.4491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 565.391 LDB: ============== END OF LOAD BALANCING =============== 565.391 LDB: =============== DONE WITH MIGRATION ================ 565.392 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 565.732 LDB: Largest compute 142 load 0.038783 is 13.0% of average load 0.299094 LDB: Average compute 0.010232 is 3.4% of average load 0.299094 LDB: TIME 565.735 LOAD: AVG 0.299094 MAX 0.326853 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.26 MB LDB: TIME 565.737 LOAD: AVG 0.299094 MAX 0.326853 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3790.26 MB LDB: TIME 565.74 LOAD: AVG 0.299094 MAX 0.31547 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3790.26 MB LDB: ============== END OF LOAD BALANCING =============== 565.743 LDB: =============== DONE WITH MIGRATION ================ 565.746 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 -548.413 182.1 535.83 182.1 -163.93 -34.3128 535.83 -34.3128 415.302 GPRESSURE: 66000 -341.15 250.002 706.623 116.814 -122.475 -18.1859 230.059 -166.404 201.041 PRESSAVG: 66000 15.6488 -3.98296 -50.7465 -3.98296 -43.9597 -34.7919 -50.7465 -34.7919 7.97925 GPRESSAVG: 66000 17.1769 -4.7585 -50.5142 -3.58886 -44.5394 -32.3204 -48.6963 -37.0092 8.69723 TIMING: 66000 CPU: 566.271, 0.00861559/step Wall: 566.271, 0.00861559/step, 0.0813695 hours remaining, 3790.257812 MB of memory in use. ENERGY: 66000 1811.5420 10305.1959 6794.4813 81.5063 -67760.8007 -760.2748 0.0000 0.0000 21995.8158 -27532.5341 310.8340 -49528.3499 -27338.2248 309.0145 -99.0138 -87.5281 310847.7681 -6.7772 -6.2218 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 -130.963 157.832 109.251 157.832 -270.595 -321.941 109.251 -321.941 527.262 GPRESSURE: 66500 -32.471 112.758 177.366 5.20623 -205.116 -242.699 104.703 -296.79 441.64 PRESSAVG: 66500 25.071 58.1753 -3.69231 58.1753 1.92292 6.0448 -3.69231 6.0448 9.77969 GPRESSAVG: 66500 26.1282 59.2695 -5.11515 59.583 1.92382 7.36671 -2.40865 5.68258 10.0721 TIMING: 66500 CPU: 570.533, 0.00852474/step Wall: 570.533, 0.00852474/step, 0.0793275 hours remaining, 3796.257812 MB of memory in use. ENERGY: 66500 1825.8164 10279.4985 6876.8398 86.9865 -67633.4591 -630.4001 0.0000 0.0000 21908.1560 -27286.5619 309.5952 -49194.7179 -27021.9914 308.6030 41.9013 68.0176 311364.6370 12.2579 12.7080 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 -598.922 -186.076 196.329 -186.076 75.6018 -256.92 196.329 -256.92 -748.062 GPRESSURE: 67000 -351.62 27.3744 35.1464 -132.731 82.8342 -197.896 264.557 -156.853 -845.263 PRESSAVG: 67000 -19.5496 26.9938 17.8765 26.9938 -11.8427 33.7358 17.8765 33.7358 -3.17507 GPRESSAVG: 67000 -20.0739 26.5133 18.7989 28.1821 -11.561 33.7066 18.7862 32.7642 -2.22156 TIMING: 67000 CPU: 574.818, 0.00856857/step Wall: 574.818, 0.00856857/step, 0.0785452 hours remaining, 3796.257812 MB of memory in use. ENERGY: 67000 1890.8604 10227.5147 6845.9876 77.7478 -67660.5441 -720.1320 0.0000 0.0000 22023.3675 -27315.1980 311.2233 -49338.5655 -27142.1711 310.5764 -423.7938 -371.3495 311558.6004 -11.5225 -11.2855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 579.088 LDB: ============== END OF LOAD BALANCING =============== 579.088 LDB: =============== DONE WITH MIGRATION ================ 579.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 579.427 LDB: Largest compute 2890 load 0.039840 is 13.3% of average load 0.298570 LDB: Average compute 0.010165 is 3.4% of average load 0.298570 LDB: TIME 579.43 LOAD: AVG 0.29857 MAX 0.322933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.26 MB LDB: TIME 579.432 LOAD: AVG 0.29857 MAX 0.322933 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3796.26 MB LDB: TIME 579.437 LOAD: AVG 0.29857 MAX 0.314798 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3796.26 MB LDB: ============== END OF LOAD BALANCING =============== 579.439 LDB: =============== DONE WITH MIGRATION ================ 579.442 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 -295.791 41.6445 -268.94 41.6445 -195.104 253.49 -268.94 253.49 157.258 GPRESSURE: 67500 -146.654 120.812 -319.861 265.481 -286.948 236.712 -331.196 148.211 178.557 PRESSAVG: 67500 -96.1498 30.5598 -16.7239 30.5598 -205.961 46.0094 -16.7239 46.0094 -7.6815 GPRESSAVG: 67500 -95.1683 28.9522 -16.8063 30.5714 -206.173 45.4602 -17.6265 44.4999 -9.91233 TIMING: 67500 CPU: 579.099, 0.00856156/step Wall: 579.099, 0.00856156/step, 0.0772919 hours remaining, 3796.257812 MB of memory in use. ENERGY: 67500 1852.7974 10408.4678 6815.9028 86.6108 -67499.1533 -783.9189 0.0000 0.0000 21761.8184 -27357.4750 307.5272 -49119.2934 -27154.4081 309.9455 -111.2124 -85.0146 311456.5590 -103.2640 -103.7513 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 370.124 -67.8883 71.0296 -67.8883 -25.1114 211.267 71.0296 211.267 491.919 GPRESSURE: 68000 433.595 -377.151 -142.15 -0.388733 45.9865 8.76273 252.435 342.147 380.952 PRESSAVG: 68000 -52.2389 66.1508 19.5212 66.1508 -84.6912 -17.7553 19.5212 -17.7553 11.4621 GPRESSAVG: 68000 -52.0921 63.875 20.0122 65.5571 -83.9825 -17.5869 19.3232 -17.4282 12.29 TIMING: 68000 CPU: 583.351, 0.00850499/step Wall: 583.351, 0.00850499/step, 0.0755999 hours remaining, 3796.257812 MB of memory in use. ENERGY: 68000 1908.3992 10456.2334 6788.3825 77.7971 -67881.8047 -543.3875 0.0000 0.0000 21872.1231 -27322.2569 309.0860 -49194.3800 -27124.6926 309.8122 278.9773 286.8446 311008.7600 -41.8226 -41.2615 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 -80.5333 -97.8785 221.464 -97.8785 -9.41622 78.4297 221.464 78.4297 721.712 GPRESSURE: 68500 -142.56 -129.813 -62.5766 -38.5554 115.246 -79.0838 331.164 23.9902 667.977 PRESSAVG: 68500 -80.8992 -5.43082 28.6116 -5.43082 -162.767 37.2029 28.6116 37.2029 -8.84705 GPRESSAVG: 68500 -79.1201 -6.14196 26.087 -4.5063 -163.57 39.1219 28.3234 38.2553 -8.70293 TIMING: 68500 CPU: 587.599, 0.00849609/step Wall: 587.599, 0.00849609/step, 0.0743408 hours remaining, 3796.257812 MB of memory in use. ENERGY: 68500 1860.5531 10397.7676 6852.5478 86.7276 -67722.7280 -536.8112 0.0000 0.0000 21752.1205 -27309.8225 307.3902 -49061.9430 -27220.2752 311.3689 210.5874 213.5539 311383.1548 -84.1711 -83.7976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 592.769 LDB: ============== END OF LOAD BALANCING =============== 592.769 LDB: =============== DONE WITH MIGRATION ================ 592.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 593.112 LDB: Largest compute 142 load 0.039765 is 13.3% of average load 0.298763 LDB: Average compute 0.010198 is 3.4% of average load 0.298763 LDB: TIME 593.115 LOAD: AVG 0.298763 MAX 0.330207 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.26 MB LDB: TIME 593.117 LOAD: AVG 0.298763 MAX 0.330207 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3796.26 MB LDB: TIME 593.12 LOAD: AVG 0.298763 MAX 0.314977 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3796.26 MB LDB: ============== END OF LOAD BALANCING =============== 593.123 LDB: =============== DONE WITH MIGRATION ================ 593.125 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 844.491 -37.1068 242.53 -37.1068 321.503 209.591 242.53 209.591 312.935 GPRESSURE: 69000 755.245 -70.8654 148.526 248.994 450.738 -15.7678 331.144 48.2054 355.46 PRESSAVG: 69000 -1.22145 23.1678 -6.39098 23.1678 -117.889 42.2027 -6.39098 42.2027 1.30394 GPRESSAVG: 69000 -1.28759 25.541 -7.21967 23.8668 -118.451 39.6233 -6.56963 42.6101 1.66299 TIMING: 69000 CPU: 591.934, 0.00867005/step Wall: 591.934, 0.00867004/step, 0.0746587 hours remaining, 3796.257812 MB of memory in use. ENERGY: 69000 1876.7750 10252.6334 6790.1563 75.4727 -67708.3254 -522.6356 0.0000 0.0000 21963.4349 -27272.4888 310.3764 -49235.9237 -27082.6911 309.2809 492.9765 520.4808 311570.6552 -39.2687 -39.3586 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 -121.338 137.297 -309.015 137.297 157.824 -5.19601 -309.015 -5.19601 523.387 GPRESSURE: 69500 -54.7534 69.938 -280.336 255.099 195.014 -52.4066 -360.325 78.612 549.516 PRESSAVG: 69500 7.93377 61.9928 2.63504 61.9928 -100.691 13.6809 2.63504 13.6809 13.8836 GPRESSAVG: 69500 6.20548 64.7875 6.40486 61.1068 -101.677 13.837 2.51246 12.2552 13.8242 TIMING: 69500 CPU: 596.167, 0.00846646/step Wall: 596.167, 0.00846646/step, 0.0717297 hours remaining, 3796.257812 MB of memory in use. ENERGY: 69500 1822.0232 10232.7405 6852.5220 99.0179 -67882.4169 -497.9451 0.0000 0.0000 21996.6591 -27377.3994 310.8459 -49374.0585 -27196.3135 308.9098 186.6243 229.9257 312335.2552 -26.2911 -27.2156 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 -461.497 20.5513 -142.908 20.5513 -688.09 -156.027 -142.908 -156.027 -859.791 GPRESSURE: 70000 -477.257 121.372 -73.198 -66.2697 -643.985 -187.606 -47.3281 -205.604 -868.558 PRESSAVG: 70000 26.3969 56.2497 4.0292 56.2497 -29.2089 3.42736 4.0292 3.42736 10.8969 GPRESSAVG: 70000 25.0923 57.4349 3.76965 56.0932 -30.9846 1.69387 5.44185 3.85108 10.8846 TIMING: 70000 CPU: 600.411, 0.00848713/step Wall: 600.411, 0.00848713/step, 0.0707261 hours remaining, 3796.257812 MB of memory 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 1837.3345 10355.0090 6839.1554 79.4158 -67549.7657 -724.7288 0.0000 0.0000 22088.1933 -27075.3866 312.1394 -49163.5799 -26790.2058 309.9020 -669.7926 -663.2666 312377.8840 2.6950 1.6641 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 30.6491 -90.4953 45.048 -90.4953 33.4223 157.515 45.048 157.515 -448.816 GPRESSURE: 70500 114.767 -133.205 -7.48102 79.7717 6.05423 187.967 9.03674 53.4417 -411.424 PRESSAVG: 70500 -4.12856 -69.6577 -40.5287 -69.6577 -18.5472 -61.8832 -40.5287 -61.8832 -10.2808 GPRESSAVG: 70500 -3.57665 -69.7879 -40.7736 -68.5428 -17.5777 -62.4262 -42.4775 -59.429 -10.3467 TIMING: 70500 CPU: 604.656, 0.00848933/step Wall: 604.656, 0.00848933/step, 0.0695653 hours remaining, 3796.257812 MB of memory in use. ENERGY: 70500 1897.3273 10429.0638 6899.2255 79.6897 -67638.3399 -594.0793 0.0000 0.0000 21897.3090 -27029.8038 309.4419 -48927.1128 -26853.5560 311.0672 -128.2483 -96.8675 311582.0691 -10.9855 -10.5004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 606.376 LDB: ============== END OF LOAD BALANCING =============== 606.376 LDB: =============== DONE WITH MIGRATION ================ 606.377 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 606.716 LDB: Largest compute 3150 load 0.038818 is 13.0% of average load 0.299437 LDB: Average compute 0.010223 is 3.4% of average load 0.299437 LDB: TIME 606.72 LOAD: AVG 0.299437 MAX 0.32298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.26 MB LDB: TIME 606.722 LOAD: AVG 0.299437 MAX 0.32298 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3796.26 MB LDB: TIME 606.724 LOAD: AVG 0.299437 MAX 0.315841 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3796.26 MB LDB: ============== END OF LOAD BALANCING =============== 606.727 LDB: =============== DONE WITH MIGRATION ================ 606.73 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 71000 WRITING COORDINATES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 71000 TO 310 KELVIN. PRESSURE: 71000 -91.4886 -40.8565 371.114 -40.8565 389.925 -6.42607 371.114 -6.42607 276.9 GPRESSURE: 71000 -85.2699 -231.355 247.164 -25.9693 394.468 -115.591 190.85 75.219 409.646 PRESSAVG: 71000 99.4474 -116.546 40.342 -116.546 -32.076 21.2406 40.342 21.2406 0.0390464 GPRESSAVG: 71000 99.2003 -116.571 39.2746 -116.507 -31.7308 21.122 40.6135 20.7188 -1.61491 TIMING: 71000 CPU: 608.955, 0.00859816/step Wall: 608.955, 0.00859816/step, 0.069263 hours remaining, 3796.257812 MB of memory in use. ENERGY: 71000 1826.8861 10257.4067 6811.8004 88.4961 -67557.5243 -746.9020 0.0000 0.0000 21955.4167 -27364.4203 310.2631 -49319.8370 -27118.4239 309.3304 191.7788 239.6148 309592.8959 22.4701 21.9515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE AT STEP 71500 WRITING COORDINATES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 71500 TO 310 KELVIN. PRESSURE: 71500 148.67 -88.718 -222.16 -88.718 -260.579 131.92 -222.16 131.92 361.726 GPRESSURE: 71500 46.2276 -77.217 -175.038 15.9137 -66.0634 297.082 -203.796 137.043 305.661 PRESSAVG: 71500 98.7328 -47.1456 64.3915 -47.1456 -71.9093 44.4306 64.3915 44.4306 8.96636 GPRESSAVG: 71500 98.0536 -48.0445 63.276 -48.2157 -72.0926 46.3969 65.822 44.9422 9.98042 TIMING: 71500 CPU: 613.219, 0.00852898/step Wall: 613.219, 0.00852898/step, 0.0675211 hours remaining, 3796.257812 MB of memory in use. ENERGY: 71500 1913.0857 10469.1574 6826.4640 87.2667 -67862.4368 -585.5474 0.0000 0.0000 21954.8373 -27197.1732 310.2549 -49152.0105 -27029.2526 310.7099 83.2723 95.2752 309357.1059 11.9300 11.9805 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 133.14 -234.481 69.9503 -234.481 -204.422 -279.259 69.9503 -279.259 -694.555 GPRESSURE: 72000 21.7888 -205.339 68.4852 -172.449 -137.15 -120.925 46.7521 -279.006 -637.591 PRESSAVG: 72000 75.7583 -16.6265 -16.727 -16.6265 -4.018 72.6586 -16.727 72.6586 -14.6126 GPRESSAVG: 72000 75.3987 -15 -15.9176 -17.9035 -4.86452 72.4652 -16.7736 74.7854 -12.9206 TIMING: 72000 CPU: 617.499, 0.00856061/step Wall: 617.499, 0.00856061/step, 0.0665825 hours remaining, 3796.257812 MB of memory in use. ENERGY: 72000 1868.9294 10407.1440 6912.3544 76.5622 -67995.1637 -646.1022 0.0000 0.0000 21951.3609 -27424.9150 310.2058 -49376.2759 -27331.8703 310.3313 -255.2788 -250.9841 310077.9207 19.0426 19.2045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 620.075 LDB: ============== END OF LOAD BALANCING =============== 620.076 LDB: =============== DONE WITH MIGRATION ================ 620.077 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 620.419 LDB: Largest compute 119 load 0.039713 is 13.2% of average load 0.300616 LDB: Average compute 0.010263 is 3.4% of average load 0.300616 LDB: TIME 620.423 LOAD: AVG 0.300616 MAX 0.32496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.26 MB LDB: TIME 620.425 LOAD: AVG 0.300616 MAX 0.32496 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3796.26 MB LDB: TIME 620.428 LOAD: AVG 0.300616 MAX 0.316869 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3796.26 MB LDB: ============== END OF LOAD BALANCING =============== 620.43 LDB: =============== DONE WITH MIGRATION ================ 620.432 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 691.516 -194.327 156.354 -194.327 -169.477 -55.6858 156.354 -55.6858 -39.4828 GPRESSURE: 72500 543.025 -189.786 15.4105 -83.4265 -48.6599 -113.149 46.4271 -44.0828 100.371 PRESSAVG: 72500 162.495 -31.0942 -35.8053 -31.0942 124.958 2.39401 -35.8053 2.39401 4.89855 GPRESSAVG: 72500 163.906 -29.0867 -35.7319 -31.9006 126.99 5.31059 -34.6171 3.44372 7.69828 TIMING: 72500 CPU: 621.798, 0.0085972/step Wall: 621.798, 0.0085972/step, 0.0656731 hours remaining, 3796.257812 MB of memory in use. ENERGY: 72500 1843.6232 10198.0609 6871.6966 77.7352 -67439.8980 -688.3705 0.0000 0.0000 21910.5644 -27226.5882 309.6292 -49137.1527 -26998.2700 309.7686 160.8521 198.2454 310377.3423 97.4503 99.5312 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 -166.387 133.673 -184.465 133.673 769.821 -127.588 -184.465 -127.588 -103.472 GPRESSURE: 73000 -201.471 13.3091 -144.453 27.7656 852.672 -200.917 -99.3421 -224.315 -84.2194 PRESSAVG: 73000 109.475 -11.6607 2.26033 -11.6607 101.075 11.7989 2.26033 11.7989 17.6934 GPRESSAVG: 73000 110.097 -10.9708 3.93456 -13.9713 101.973 12.181 2.94243 13.543 17.238 TIMING: 73000 CPU: 626.114, 0.00863158/step Wall: 626.114, 0.00863158/step, 0.0647368 hours remaining, 3796.257812 MB of memory in use. ENERGY: 73000 1890.0497 10331.9800 6862.8356 85.0231 -67746.4429 -735.8845 0.0000 0.0000 21888.0214 -27424.4176 309.3107 -49312.4390 -27158.5298 309.6366 166.6539 188.9941 310559.7905 76.0812 76.4362 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 -198.914 22.0796 -351.865 22.0796 292.765 -455.709 -351.865 -455.709 -351.777 GPRESSURE: 73500 -145.364 -132.944 -211.193 55.2893 330.709 -385.445 -252.942 -318.322 -299.263 PRESSAVG: 73500 -6.15701 33.9675 -33.8205 33.9675 75.8268 10.4129 -33.8205 10.4129 -12.6627 GPRESSAVG: 73500 -5.42879 33.0762 -34.3341 31.9725 76.9445 11.5603 -33.4057 9.44922 -13.3545 TIMING: 73500 CPU: 630.395, 0.00856137/step Wall: 630.395, 0.00856137/step, 0.0630212 hours remaining, 3796.257812 MB of memory in use. ENERGY: 73500 1883.3031 10340.3255 6819.5604 94.6586 -67712.5104 -655.2082 0.0000 0.0000 22003.8053 -27226.0658 310.9469 -49229.8711 -27116.1669 310.6873 -85.9754 -37.9726 309975.2845 19.0024 19.3871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 633.809 LDB: ============== END OF LOAD BALANCING =============== 633.81 LDB: =============== DONE WITH MIGRATION ================ 633.811 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 634.15 LDB: Largest compute 119 load 0.039683 is 13.3% of average load 0.299050 LDB: Average compute 0.010219 is 3.4% of average load 0.299050 LDB: TIME 634.152 LOAD: AVG 0.29905 MAX 0.324151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.26 MB LDB: TIME 634.155 LOAD: AVG 0.29905 MAX 0.324151 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3796.26 MB LDB: TIME 634.157 LOAD: AVG 0.29905 MAX 0.315217 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3796.26 MB LDB: ============== END OF LOAD BALANCING =============== 634.16 LDB: =============== DONE WITH MIGRATION ================ 634.162 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 415.174 134.996 563.028 134.996 -410.924 -12.9636 563.028 -12.9636 96.6528 GPRESSURE: 74000 455.411 223.491 519.259 3.72773 -275.267 49.6735 676.814 -198.834 -42.9867 PRESSAVG: 74000 -54.4405 -17.6279 17.4172 -17.6279 46.3628 6.15659 17.4172 6.15659 -2.17644 GPRESSAVG: 74000 -55.2767 -17.9158 16.3141 -17.9349 47.4776 7.2307 17.6607 6.88243 -2.37866 TIMING: 74000 CPU: 634.671, 0.00855328/step Wall: 634.671, 0.00855328/step, 0.0617737 hours remaining, 3802.257812 MB of memory in use. ENERGY: 74000 1891.1744 10439.6652 6801.0448 78.3498 -67915.3154 -532.3251 0.0000 0.0000 21927.8189 -27309.5875 309.8731 -49237.4064 -27160.1797 310.7718 33.6342 45.7191 309503.4648 -3.4180 -3.3926 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 316.801 674.323 -486.303 674.323 -129.166 -110.99 -486.303 -110.99 183.958 GPRESSURE: 74500 473.646 439.856 -471.284 395.459 -98.2113 -285.967 -458.957 -172.912 164.487 PRESSAVG: 74500 131.153 25.0623 -2.12854 25.0623 48.142 19.7205 -2.12854 19.7205 10.9237 GPRESSAVG: 74500 131.665 23.9807 -1.84412 25.3397 46.2805 20.9985 -2.7175 21.7748 12.4529 TIMING: 74500 CPU: 638.956, 0.00857003/step Wall: 638.956, 0.00857003/step, 0.0607044 hours remaining, 3802.257812 MB of memory in use. ENERGY: 74500 1900.5766 10423.7778 6906.7433 91.4102 -68028.0215 -563.0210 0.0000 0.0000 21991.3230 -27277.2117 310.7705 -49268.5347 -26995.6599 309.7476 123.8643 179.9739 310175.6404 63.4063 63.4662 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 -51.134 -167.356 -103.342 -167.356 79.5212 479.623 -103.342 479.623 -1012.23 GPRESSURE: 75000 14.6696 -171.817 -119.026 -270.117 49.2598 397.273 -301.144 381.316 -884.27 PRESSAVG: 75000 109.628 69.6831 18.8734 69.6831 155.444 44.0165 18.8734 44.0165 -21.4439 GPRESSAVG: 75000 107.694 69.2239 20.089 71.556 154.993 43.3008 16.913 46.8424 -19.273 TIMING: 75000 CPU: 643.204, 0.00849469/step Wall: 643.204, 0.00849469/step, 0.0589909 hours remaining, 3802.257812 MB of memory 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 1848.8231 10360.3043 6835.5053 88.2771 -67583.6765 -586.8679 0.0000 0.0000 21935.5041 -27102.1304 309.9817 -49037.6345 -26918.9460 310.8638 -327.9490 -273.4469 310867.9737 81.2094 81.1380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 647.454 LDB: ============== END OF LOAD BALANCING =============== 647.454 LDB: =============== DONE WITH MIGRATION ================ 647.455 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 647.796 LDB: Largest compute 2962 load 0.038035 is 12.7% of average load 0.299451 LDB: Average compute 0.010232 is 3.4% of average load 0.299451 LDB: TIME 647.799 LOAD: AVG 0.299451 MAX 0.325761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.26 MB LDB: TIME 647.802 LOAD: AVG 0.299451 MAX 0.325761 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3802.26 MB LDB: TIME 647.804 LOAD: AVG 0.299451 MAX 0.31581 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3802.26 MB LDB: ============== END OF LOAD BALANCING =============== 647.807 LDB: =============== DONE WITH MIGRATION ================ 647.808 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 -156.798 -354.337 214.076 -354.337 -7.89227 151.015 214.076 151.015 -85.33 GPRESSURE: 75500 -295.266 -349.918 250.935 -394.032 148.144 193.138 -71.8409 169.154 -61.5002 PRESSAVG: 75500 122.351 2.6757 -33.5343 2.6757 111.631 39.2335 -33.5343 39.2335 4.05624 GPRESSAVG: 75500 121.451 3.31116 -32.532 2.19953 111.917 40.3183 -33.8954 40.5599 4.23495 TIMING: 75500 CPU: 647.461, 0.00851558/step Wall: 647.461, 0.00851558/step, 0.0579533 hours remaining, 3802.257812 MB of memory in use. ENERGY: 75500 1835.8211 10436.1595 6843.2956 83.1483 -67862.2624 -686.3268 0.0000 0.0000 21814.3396 -27535.8250 308.2694 -49350.1646 -27440.0423 310.8172 -83.3400 -69.5409 310248.8446 79.3462 79.2011 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 954.758 -6.03576 352.462 -6.03576 204.407 82.762 352.462 82.762 395.704 GPRESSURE: 76000 939.466 -107.184 322.282 41.3944 316.184 117.417 216.878 134.688 351.762 PRESSAVG: 76000 151.605 -9.87433 -65.5761 -9.87433 55.8318 77.7511 -65.5761 77.7511 -12.6712 GPRESSAVG: 76000 150.85 -13.7978 -66.2272 -9.02776 57.6172 75.8463 -66.7461 78.2526 -12.3989 TIMING: 76000 CPU: 651.715, 0.00850659/step Wall: 651.715, 0.00850659/step, 0.0567106 hours remaining, 3802.257812 MB of memory in use. ENERGY: 76000 1802.7720 10338.5487 6843.8952 76.5264 -67945.6985 -613.4833 0.0000 0.0000 21904.2382 -27593.2013 309.5399 -49497.4395 -27440.6973 309.3213 518.2899 535.8038 309955.8401 64.9218 65.3560 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 374.269 442.494 285.66 442.494 608.216 -52.7451 285.66 -52.7451 -330.42 GPRESSURE: 76500 491.698 357.524 256.9 260.169 513.787 -75.3895 215.07 -24.872 -342.936 PRESSAVG: 76500 61.7092 16.8923 10.8008 16.8923 77.2761 53.0063 10.8008 53.0063 -9.35456 GPRESSAVG: 76500 61.1537 15.6904 11.191 14.5413 78.4451 53.6274 8.54461 52.7226 -9.57332 TIMING: 76500 CPU: 655.987, 0.00854393/step Wall: 655.987, 0.00854393/step, 0.0557729 hours remaining, 3802.257812 MB of memory in use. ENERGY: 76500 1907.7385 10333.0472 6871.3343 86.2890 -67796.0068 -656.4966 0.0000 0.0000 21969.2243 -27284.8701 310.4582 -49254.0944 -27088.3384 309.6923 217.3554 220.8493 310452.7873 43.2102 43.3418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 661.108 LDB: ============== END OF LOAD BALANCING =============== 661.108 LDB: =============== DONE WITH MIGRATION ================ 661.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 661.447 LDB: Largest compute 2906 load 0.037773 is 12.6% of average load 0.299586 LDB: Average compute 0.010261 is 3.4% of average load 0.299586 LDB: TIME 661.451 LOAD: AVG 0.299586 MAX 0.328918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.26 MB LDB: TIME 661.452 LOAD: AVG 0.299586 MAX 0.328918 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3802.26 MB LDB: TIME 661.455 LOAD: AVG 0.299586 MAX 0.31594 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3802.26 MB LDB: ============== END OF LOAD BALANCING =============== 661.458 LDB: =============== DONE WITH MIGRATION ================ 661.46 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 -366.455 -151.462 -396.7 -151.462 300.934 373.741 -396.7 373.741 -667.088 GPRESSURE: 77000 -304.024 -74.6665 -428.812 -115.663 267.19 497.47 -277.073 465.202 -640.098 PRESSAVG: 77000 147.401 12.9507 -21.9116 12.9507 102.547 14.1893 -21.9116 14.1893 -22.0508 GPRESSAVG: 77000 148.565 14.1126 -21.813 11.2671 102.407 14.7727 -23.5308 11.3522 -23.4727 TIMING: 77000 CPU: 660.271, 0.00856954/step Wall: 660.271, 0.00856954/step, 0.0547499 hours remaining, 3802.257812 MB of memory in use. ENERGY: 77000 1917.9787 10394.1098 6856.0902 80.7015 -68093.3003 -483.7988 0.0000 0.0000 22136.6914 -27191.5276 312.8248 -49328.2189 -26960.6596 310.5347 -244.2029 -225.6440 308816.3719 75.9658 75.8329 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 -404.19 547.925 155.051 547.925 125.963 13.4878 155.051 13.4878 50.5546 GPRESSURE: 77500 -419.101 543.329 125.03 298.985 166.499 77.8847 122.397 -245.678 138.765 PRESSAVG: 77500 21.9491 72.5489 31.3927 72.5489 163.774 -18.4989 31.3927 -18.4989 0.203477 GPRESSAVG: 77500 23.2294 72.4949 31.9855 73.6514 164.645 -19.015 33.8513 -17.3719 -1.51652 TIMING: 77500 CPU: 664.548, 0.00855259/step Wall: 664.548, 0.00855259/step, 0.0534537 hours remaining, 3802.257812 MB of memory in use. ENERGY: 77500 1824.9303 10449.5847 6835.4954 79.7657 -67739.7576 -706.5236 0.0000 0.0000 22198.3411 -27058.1640 313.6960 -49256.5051 -26738.6554 310.4264 -75.8907 -37.9456 310307.5922 61.9755 62.1194 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 136.982 -59.2361 48.7617 -59.2361 -511.649 -123.808 48.7617 -123.808 -439.146 GPRESSURE: 78000 43.638 -5.84147 40.102 -147.184 -520.853 -187.533 79.3209 38.9176 -305.148 PRESSAVG: 78000 12.8045 50.9023 -83.3034 50.9023 3.74899 11.1151 -83.3034 11.1151 -5.46 GPRESSAVG: 78000 10.8629 52.6678 -84.0866 51.8435 3.51563 10.1795 -82.6981 9.8928 -4.54328 TIMING: 78000 CPU: 668.86, 0.00862417/step Wall: 668.86, 0.00862417/step, 0.0527033 hours remaining, 3802.257812 MB of memory in use. ENERGY: 78000 1909.3111 10388.2230 6914.5005 81.9812 -67593.1660 -646.9795 0.0000 0.0000 22054.9788 -26891.1509 311.6700 -48946.1297 -26795.6448 312.1892 -271.2711 -260.7877 310275.6147 3.6978 3.2784 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 -82.6493 426.365 -120.286 426.365 -163.747 -204.749 -120.286 -204.749 48.1041 GPRESSURE: 78500 -67.7952 314.446 -73.7174 375.502 -198.29 -127.887 7.60854 -86.9023 207.556 PRESSAVG: 78500 83.7934 79.1741 -26.6158 79.1741 76.8313 21.3904 -26.6158 21.3904 -2.11254 GPRESSAVG: 78500 84.7462 79.6246 -27.5658 76.5787 74.2241 22.5079 -26.115 19.912 -1.1528 TIMING: 78500 CPU: 673.153, 0.00858708/step Wall: 673.153, 0.00858708/step, 0.051284 hours remaining, 3802.257812 MB of memory in use. ENERGY: 78500 1917.6999 10277.3172 6887.3503 89.6306 -67497.6726 -802.4865 0.0000 0.0000 21919.1832 -27208.9780 309.7510 -49128.1611 -27015.3397 311.6037 -66.0974 -19.5095 311329.6790 52.8374 52.6058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 674.868 LDB: ============== END OF LOAD BALANCING =============== 674.868 LDB: =============== DONE WITH MIGRATION ================ 674.869 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 675.207 LDB: Largest compute 2917 load 0.042252 is 14.1% of average load 0.299285 LDB: Average compute 0.010197 is 3.4% of average load 0.299285 LDB: TIME 675.211 LOAD: AVG 0.299285 MAX 0.326337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.26 MB LDB: TIME 675.213 LOAD: AVG 0.299285 MAX 0.326337 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3802.26 MB LDB: TIME 675.216 LOAD: AVG 0.299285 MAX 0.315625 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3802.26 MB LDB: ============== END OF LOAD BALANCING =============== 675.219 LDB: =============== DONE WITH MIGRATION ================ 675.222 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 461.985 -39.6019 191.272 -39.6019 534.258 -147.046 191.272 -147.046 64.2232 GPRESSURE: 79000 264.073 -52.5556 391.153 60.6798 647.724 -185.638 68.7037 -125.807 224.863 PRESSAVG: 79000 28.1127 44.6325 -73.7008 44.6325 -41.3746 44.0792 -73.7008 44.0792 0.455991 GPRESSAVG: 79000 27.5957 44.9204 -71.6467 43.5902 -41.6759 42.642 -73.675 44.872 1.55306 TIMING: 79000 CPU: 677.428, 0.00855017/step Wall: 677.428, 0.00855016/step, 0.049876 hours remaining, 3802.257812 MB of memory in use. ENERGY: 79000 1859.8978 10483.2490 6880.3871 86.0050 -67985.0498 -429.7342 0.0000 0.0000 22092.1771 -27013.0680 312.1957 -49105.2451 -26850.0688 311.4607 353.4886 378.8869 311778.6620 -4.2686 -4.1757 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 15.0935 160.78 259.075 160.78 -420.602 151.699 259.075 151.699 102.931 GPRESSURE: 79500 -18.4984 215.258 385.067 84.591 -373.581 125.425 133.217 19.2637 126.705 PRESSAVG: 79500 -60.5078 72.4966 -12.019 72.4966 -40.5541 35.2532 -12.019 35.2532 -8.08714 GPRESSAVG: 79500 -60.9294 74.9846 -12.4588 72.62 -38.7818 34.5568 -11.5005 33.6361 -7.97463 TIMING: 79500 CPU: 681.748, 0.0086385/step Wall: 681.748, 0.00863851/step, 0.0491915 hours remaining, 3802.257812 MB of memory in use. ENERGY: 79500 1855.9338 10392.4064 6921.6121 85.8242 -67799.7096 -707.6309 0.0000 0.0000 21949.2993 -27302.2648 310.1766 -49251.5641 -27283.5743 311.9343 -100.8592 -88.4580 310117.3792 -36.3830 -35.8953 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 -161.839 -143.649 91.0594 -143.649 -390.487 -305.44 91.0594 -305.44 193.477 GPRESSURE: 80000 -114.133 -60.1037 101.495 -290.379 -434.833 -298.205 74.46 -208.468 239.815 PRESSAVG: 80000 -48.5825 58.6155 -24.2036 58.6155 -29.7522 59.4645 -24.2036 59.4645 -2.59471 GPRESSAVG: 80000 -47.397 58.4071 -22.4259 59.98 -29.2247 59.4015 -25.0567 60.242 -2.86646 TIMING: 80000 CPU: 686.011, 0.00852726/step Wall: 686.011, 0.00852726/step, 0.0473737 hours remaining, 3802.257812 MB of memory 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 1846.4656 10229.0547 6949.5014 90.0007 -67774.8399 -668.4607 0.0000 0.0000 22065.1600 -27263.1182 311.8139 -49328.2782 -27068.3887 310.6399 -119.6161 -103.0505 311234.4941 -26.9765 -26.4961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 688.569 LDB: ============== END OF LOAD BALANCING =============== 688.569 LDB: =============== DONE WITH MIGRATION ================ 688.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 688.908 LDB: Largest compute 3192 load 0.037043 is 12.4% of average load 0.298729 LDB: Average compute 0.010192 is 3.4% of average load 0.298729 LDB: TIME 688.912 LOAD: AVG 0.298729 MAX 0.329863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.26 MB LDB: TIME 688.914 LOAD: AVG 0.298729 MAX 0.329863 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3802.26 MB LDB: TIME 688.916 LOAD: AVG 0.298729 MAX 0.314754 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3802.26 MB LDB: ============== END OF LOAD BALANCING =============== 688.919 LDB: =============== DONE WITH MIGRATION ================ 688.921 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 407.902 73.9631 262.273 73.9631 -254.59 165.034 262.273 165.034 -173.523 GPRESSURE: 80500 331.368 -99.3636 195.362 147.175 -236.446 207.74 62.0941 226.311 -67.8553 PRESSAVG: 80500 3.61107 -19.4035 45.4376 -19.4035 -104.521 6.42253 45.4376 6.42253 5.10093 GPRESSAVG: 80500 5.72764 -19.4108 45.0421 -17.9514 -105.086 7.83428 44.9051 9.80839 5.62166 TIMING: 80500 CPU: 690.266, 0.00850999/step Wall: 690.266, 0.00850999/step, 0.0460958 hours remaining, 3802.257812 MB of memory in use. ENERGY: 80500 1811.5872 10357.2472 6828.7238 78.4731 -68010.6437 -464.5146 0.0000 0.0000 21878.4649 -27520.6620 309.1756 -49399.1269 -27323.9165 308.9655 -6.7369 9.0223 311198.0164 -31.9364 -31.2455 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 -220.223 -108.079 -226.688 -108.079 -68.8089 -204.891 -226.688 -204.891 -348.935 GPRESSURE: 81000 -216.157 -152.956 -283.741 53.6693 -27.3902 -102.802 -321.459 -142.808 -359.928 PRESSAVG: 81000 90.9025 -3.0149 -32.1331 -3.0149 -11.753 10.6336 -32.1331 10.6336 -2.19489 GPRESSAVG: 81000 93.608 -3.24742 -30.8995 -4.15365 -12.9183 10.847 -31.8853 11.6029 -2.0314 TIMING: 81000 CPU: 694.548, 0.00856278/step Wall: 694.548, 0.00856278/step, 0.0451924 hours remaining, 3802.257812 MB of memory in use. ENERGY: 81000 1852.5418 10298.3164 6849.0542 72.4365 -67835.8456 -512.8360 0.0000 0.0000 21780.6391 -27495.6936 307.7932 -49276.3328 -27479.1530 310.3173 -212.6556 -201.1582 312281.3918 25.6515 26.2195 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 -304.833 19.7665 10.7499 19.7665 -855.292 215.752 10.7499 215.752 102.387 GPRESSURE: 81500 -447.966 32.5327 -34.1167 -53.877 -570.608 372.26 34.3977 136.62 3.45868 PRESSAVG: 81500 21.6393 82.089 -29.2483 82.089 -4.25882 -25.8522 -29.2483 -25.8522 -0.0845431 GPRESSAVG: 81500 22.7132 82.475 -30.3424 82.2298 -3.22445 -25.3912 -29.4154 -26.1475 -0.631541 TIMING: 81500 CPU: 698.836, 0.00857667/step Wall: 698.836, 0.00857667/step, 0.0440745 hours remaining, 3802.257812 MB of memory in use. ENERGY: 81500 1879.8604 10365.6173 6866.1916 94.7409 -67743.3750 -694.8161 0.0000 0.0000 22009.3116 -27222.4694 311.0247 -49231.7810 -26974.1614 309.5157 -352.5793 -338.3716 311125.7963 5.7653 6.2857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 702.259 LDB: ============== END OF LOAD BALANCING =============== 702.259 LDB: =============== DONE WITH MIGRATION ================ 702.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 702.601 LDB: Largest compute 2917 load 0.040171 is 13.5% of average load 0.297922 LDB: Average compute 0.010208 is 3.4% of average load 0.297922 LDB: TIME 702.604 LOAD: AVG 0.297922 MAX 0.335446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.26 MB LDB: TIME 702.607 LOAD: AVG 0.297922 MAX 0.335446 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3802.26 MB LDB: TIME 702.61 LOAD: AVG 0.297922 MAX 0.314047 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3802.26 MB LDB: ============== END OF LOAD BALANCING =============== 702.612 LDB: =============== DONE WITH MIGRATION ================ 702.615 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 -23.1513 -150.372 57.9729 -150.372 -300.132 426.727 57.9729 426.727 -112.034 GPRESSURE: 82000 11.7227 -147.462 -104.061 -78.2964 -404.675 337.188 137.022 384.298 50.4541 PRESSAVG: 82000 0.0325854 6.67118 -52.3867 6.67118 -30.6056 -9.76091 -52.3867 -9.76091 7.12649 GPRESSAVG: 82000 1.57106 7.24219 -52.7075 7.00747 -32.0106 -9.88013 -53.0531 -11.2651 5.73871 TIMING: 82000 CPU: 703.115, 0.00855853/step Wall: 703.115, 0.00855853/step, 0.0427927 hours remaining, 3802.257812 MB of memory in use. ENERGY: 82000 1883.9756 10322.8610 6874.8515 84.0244 -67711.5946 -692.4467 0.0000 0.0000 21926.5000 -27311.8289 309.8544 -49238.3288 -27096.9976 309.4061 -145.1058 -114.1660 310529.9486 -7.8155 -8.2336 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 93.2668 -125.832 94.79 -125.832 126.224 -28.2323 94.79 -28.2323 -576.003 GPRESSURE: 82500 -180.526 -368.521 10.8725 -21.1088 158.389 -77.8761 135.635 -168.21 -305.485 PRESSAVG: 82500 119.005 52.6694 -11.3773 52.6694 34.051 5.01287 -11.3773 5.01287 -2.38203 GPRESSAVG: 82500 119.524 50.9302 -10.5478 51.2957 35.4436 4.11978 -11.7272 5.49939 -3.29687 TIMING: 82500 CPU: 707.371, 0.00851091/step Wall: 707.371, 0.00851091/step, 0.0413725 hours remaining, 3802.257812 MB of memory in use. ENERGY: 82500 1884.8136 10213.8296 6891.8627 100.1067 -67949.3770 -610.3880 0.0000 0.0000 21966.8146 -27502.3379 310.4241 -49469.1524 -27240.4757 309.3268 -118.8374 -109.2072 310081.8308 50.2248 50.5569 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 -519.588 -232.537 166.215 -232.537 222.38 -356.652 166.215 -356.652 -608.185 GPRESSURE: 83000 -511.559 -147.179 152.384 -224.517 141.626 -377.035 -107.109 -434.546 -425.841 PRESSAVG: 83000 151.921 -10.2454 20.6685 -10.2454 10.807 -15.3679 20.6685 -15.3679 9.16922 GPRESSAVG: 83000 151.114 -11.6725 19.9325 -12.3752 11.2378 -14.9609 21.802 -13.2638 8.33219 TIMING: 83000 CPU: 711.67, 0.00859961/step Wall: 711.67, 0.0085996/step, 0.0406092 hours remaining, 3802.257812 MB of memory in use. ENERGY: 83000 1952.7920 10391.6763 6867.7033 82.6525 -67855.8483 -611.1091 0.0000 0.0000 22049.1289 -27123.0044 311.5874 -49172.1333 -26830.9401 310.3597 -301.7977 -265.2581 311029.3138 57.2992 56.8946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 715.946 LDB: ============== END OF LOAD BALANCING =============== 715.946 LDB: =============== DONE WITH MIGRATION ================ 715.947 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 716.293 LDB: Largest compute 2917 load 0.041663 is 14.0% of average load 0.298231 LDB: Average compute 0.010186 is 3.4% of average load 0.298231 LDB: TIME 716.295 LOAD: AVG 0.298231 MAX 0.331708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.26 MB LDB: TIME 716.298 LOAD: AVG 0.298231 MAX 0.331708 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3802.26 MB LDB: TIME 716.303 LOAD: AVG 0.298231 MAX 0.314377 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3802.26 MB LDB: ============== END OF LOAD BALANCING =============== 716.306 LDB: =============== DONE WITH MIGRATION ================ 716.31 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 133.837 106.684 194.51 106.684 -296.461 -127.986 194.51 -127.986 -647.636 GPRESSURE: 83500 120.086 84.9591 94.1319 72.9165 -96.3254 62.7752 281.613 -153.459 -727.568 PRESSAVG: 83500 158.635 14.4747 -61.5853 14.4747 74.5244 -36.6086 -61.5853 -36.6086 16.1755 GPRESSAVG: 83500 160.53 13.4906 -62.1315 14.8321 74.5092 -35.5348 -60.7667 -37.5138 14.186 TIMING: 83500 CPU: 715.999, 0.00865778/step Wall: 715.999, 0.00865778/step, 0.0396815 hours remaining, 3808.257812 MB of memory in use. ENERGY: 83500 1906.1372 10361.7403 6839.0551 86.6626 -67864.9648 -671.4820 0.0000 0.0000 21875.4802 -27467.3714 309.1335 -49342.8517 -27269.5748 310.3994 -270.0867 -234.6025 310418.4537 83.1117 83.0751 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 -343.431 -199.364 516.217 -199.364 -344.136 190.613 516.217 190.613 -1064.29 GPRESSURE: 84000 -451.768 -280.142 537.399 -288.315 -177.158 68.3966 532.812 -81.781 -1013.94 PRESSAVG: 84000 163.514 -8.34619 -36.7211 -8.34619 76.8272 39.4167 -36.7211 39.4167 4.37134 GPRESSAVG: 84000 162.572 -8.47185 -36.3561 -8.54593 77.5499 37.1884 -36.5369 40.7792 4.51045 TIMING: 84000 CPU: 720.263, 0.00852727/step Wall: 720.263, 0.00852727/step, 0.037899 hours remaining, 3808.257812 MB of memory in use. ENERGY: 84000 1902.9968 10260.2364 6893.7230 78.5050 -67848.6877 -665.1026 0.0000 0.0000 22047.6702 -27330.6589 311.5668 -49378.3291 -27036.5264 308.0961 -583.9513 -547.6211 312132.8523 81.5709 81.5440 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 457.602 190.368 -387.546 190.368 -117.56 115.901 -387.546 115.901 -275.8 GPRESSURE: 84500 521.563 53.1712 -307.663 293.186 -110.549 60.0689 -432.826 -10.9946 -262.381 PRESSAVG: 84500 183.135 -1.3915 -20.9045 -1.3915 77.6947 30.7448 -20.9045 30.7448 5.96667 GPRESSAVG: 84500 182.919 -2.73415 -19.9715 -2.7839 75.8233 32.4686 -19.8458 30.3911 6.3519 TIMING: 84500 CPU: 724.547, 0.00856896/step Wall: 724.547, 0.00856896/step, 0.0368941 hours remaining, 3814.386719 MB of memory in use. ENERGY: 84500 1871.6867 10205.8564 6920.4796 71.1667 -67855.3830 -595.8106 0.0000 0.0000 21933.2398 -27448.7643 309.9497 -49382.0040 -27353.1588 310.5616 21.4140 49.5442 311038.3686 88.9321 88.3646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 729.667 LDB: ============== END OF LOAD BALANCING =============== 729.667 LDB: =============== DONE WITH MIGRATION ================ 729.668 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 730.009 LDB: Largest compute 2917 load 0.039938 is 13.3% of average load 0.300176 LDB: Average compute 0.010209 is 3.4% of average load 0.300176 LDB: TIME 730.012 LOAD: AVG 0.300176 MAX 0.328297 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.39 MB LDB: TIME 730.015 LOAD: AVG 0.300176 MAX 0.328297 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3814.39 MB LDB: TIME 730.02 LOAD: AVG 0.300176 MAX 0.316613 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3814.39 MB LDB: ============== END OF LOAD BALANCING =============== 730.023 LDB: =============== DONE WITH MIGRATION ================ 730.026 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 85000 TO 310 KELVIN. PRESSURE: 85000 29.1129 91.4414 -107.379 91.4414 -149.685 -230.877 -107.379 -230.877 -1315.68 GPRESSURE: 85000 183.295 -117.036 -158.058 157.818 -229.685 -294.365 -72.6394 -25.5483 -1252.32 PRESSAVG: 85000 121.611 -14.9291 -10.3684 -14.9291 -18.9709 -13.7802 -10.3684 -13.7802 -3.0573 GPRESSAVG: 85000 120.836 -15.1143 -10.0503 -12.9807 -18.1088 -14.1602 -9.56446 -14.2573 -4.87424 TIMING: 85000 CPU: 728.863, 0.00863003/step Wall: 728.863, 0.00863003/step, 0.0359585 hours remaining, 3820.386719 MB of memory 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 1845.3328 10300.3528 6898.1168 79.7956 -67584.8092 -924.6159 0.0000 0.0000 22044.1269 -27341.7001 311.5167 -49385.8270 -27077.8792 310.1090 -478.7495 -432.9034 310669.0796 33.1943 32.6176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE AT STEP 85500 WRITING COORDINATES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 85500 TO 310 KELVIN. PRESSURE: 85500 507.28 -211.876 -24.3635 -211.876 -580.487 350.601 -24.3635 350.601 393.298 GPRESSURE: 85500 390.853 55.9401 -1.59411 -351.934 -386.282 307.393 -254.406 159.748 419.005 PRESSAVG: 85500 6.4073 -12.4802 -15.7085 -12.4802 -9.95779 1.28994 -15.7085 1.28994 -0.562334 GPRESSAVG: 85500 6.44246 -11.9004 -17.4716 -13.1425 -9.29522 0.518438 -14.1515 2.14343 -0.225131 TIMING: 85500 CPU: 733.135, 0.00854559/step Wall: 733.135, 0.00854559/step, 0.0344197 hours remaining, 3820.386719 MB of memory in use. ENERGY: 85500 1883.7224 10490.1148 6896.4671 90.8255 -67864.1817 -641.9771 0.0000 0.0000 22024.9083 -27120.1208 311.2451 -49145.0290 -26870.3828 310.7957 106.6972 141.1920 309849.8082 -1.3709 -1.0260 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 108.107 310.057 205.491 310.057 477.53 49.1769 205.491 49.1769 148.118 GPRESSURE: 86000 186.098 328.061 157.965 212.347 436.338 34.6463 -85.6914 136.474 118.665 PRESSAVG: 86000 126.712 -28.073 93.4351 -28.073 -36.6634 0.610815 93.4351 0.610815 5.43946 GPRESSAVG: 86000 127.542 -29.3814 91.428 -28.1758 -34.6715 0.00129787 92.8891 1.0978 6.05482 TIMING: 86000 CPU: 737.418, 0.00856592/step Wall: 737.418, 0.00856592/step, 0.0333119 hours remaining, 3820.386719 MB of memory in use. ENERGY: 86000 1875.7159 10364.6522 6914.5160 91.4492 -67745.4338 -541.3696 0.0000 0.0000 21887.6796 -27152.7906 309.3059 -49040.4702 -26930.7899 310.8116 244.5853 247.0341 309938.6829 31.8295 32.9750 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 378.33 -204.445 163.52 -204.445 102.601 -169.543 163.52 -169.543 239.254 GPRESSURE: 86500 458.144 -29.1471 149.158 -131.512 78.0626 -246.309 280.078 -281.152 347.848 PRESSAVG: 86500 102.028 36.5809 32.1323 36.5809 144.733 30.0351 32.1323 30.0351 1.3643 GPRESSAVG: 86500 101.819 35.4967 31.4837 38.1924 145.066 29.1043 35.2839 31.5263 1.46541 TIMING: 86500 CPU: 741.718, 0.00860031/step Wall: 741.718, 0.00860031/step, 0.0322512 hours remaining, 3820.386719 MB of memory in use. ENERGY: 86500 1887.9172 10365.1612 6908.1279 89.8877 -67959.2814 -555.7543 0.0000 0.0000 22193.2728 -27070.6689 313.6243 -49263.9417 -26779.7128 310.2383 240.0618 294.6849 310290.6140 82.7085 82.7834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 743.434 LDB: ============== END OF LOAD BALANCING =============== 743.435 LDB: =============== DONE WITH MIGRATION ================ 743.436 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 743.778 LDB: Largest compute 300 load 0.036975 is 12.3% of average load 0.299899 LDB: Average compute 0.010230 is 3.4% of average load 0.299899 LDB: TIME 743.78 LOAD: AVG 0.299899 MAX 0.333497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.39 MB LDB: TIME 743.783 LOAD: AVG 0.299899 MAX 0.333497 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.39 MB LDB: TIME 743.787 LOAD: AVG 0.299899 MAX 0.316271 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.39 MB LDB: ============== END OF LOAD BALANCING =============== 743.79 LDB: =============== DONE WITH MIGRATION ================ 743.791 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 87000 TO 310 KELVIN. PRESSURE: 87000 285.65 -309.18 -176.692 -309.18 252.814 13.7215 -176.692 13.7215 555.142 GPRESSURE: 87000 360.144 -200.509 -187.722 -237.582 369.716 -172.178 -218.392 65.7419 357.95 PRESSAVG: 87000 111.597 -17.8535 37.9321 -17.8535 13.2357 -24.8792 37.9321 -24.8792 -6.94347 GPRESSAVG: 87000 111.344 -15.4273 38.8017 -15.6968 14.3047 -24.8028 39.4629 -23.2483 -6.82764 TIMING: 87000 CPU: 745.988, 0.00853922/step Wall: 745.988, 0.00853922/step, 0.0308361 hours remaining, 3820.386719 MB of memory in use. ENERGY: 87000 1873.5473 10406.1213 6905.1670 79.7831 -67755.1912 -630.2023 0.0000 0.0000 21839.3341 -27281.4405 308.6227 -49120.7746 -27150.8255 310.5282 364.5355 362.6037 310712.6005 39.2964 39.6070 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 -3.58407 -135.819 309.789 -135.819 -153.846 343.398 309.789 343.398 1113.72 GPRESSURE: 87500 57.1067 -125.922 310.039 -223.604 -90.6498 453.649 229.864 242.715 1002.72 PRESSAVG: 87500 91.6817 -37.7786 49.3606 -37.7786 -13.7127 -12.8206 49.3606 -12.8206 7.30528 GPRESSAVG: 87500 91.4867 -36.1932 49.2607 -38.6198 -15.1128 -14.2164 50.3691 -13.9536 9.23553 TIMING: 87500 CPU: 750.266, 0.00855647/step Wall: 750.266, 0.00855647/step, 0.02971 hours remaining, 3820.386719 MB of memory in use. ENERGY: 87500 1880.5551 10372.4096 6930.4555 86.9902 -67700.3170 -859.6628 0.0000 0.0000 21803.6663 -27485.9031 308.1186 -49289.5694 -27459.2714 310.6449 318.7633 323.0602 309750.8397 28.4248 28.5365 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 470.407 191.558 152.615 191.558 86.4276 -256.585 152.615 -256.585 41.0239 GPRESSURE: 88000 454.364 173.317 20.5887 51.6996 235.07 -249.766 133.19 -277.639 27.9358 PRESSAVG: 88000 -3.2746 -69.3083 9.49146 -69.3083 -31.1316 28.6819 9.49146 28.6819 -7.27465 GPRESSAVG: 88000 -3.03609 -69.6744 10.0781 -70.8572 -30.0046 28.4737 11.8092 29.8171 -8.83208 TIMING: 88000 CPU: 754.581, 0.00863026/step Wall: 754.581, 0.00863026/step, 0.0287675 hours remaining, 3820.386719 MB of memory in use. ENERGY: 88000 1910.3432 10416.5088 6891.9204 79.5341 -67746.2694 -689.6055 0.0000 0.0000 21916.8147 -27220.7537 309.7176 -49137.5684 -27014.9540 309.6996 199.2863 239.1232 309198.8894 -13.8936 -13.9576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 757.15 LDB: ============== END OF LOAD BALANCING =============== 757.15 LDB: =============== DONE WITH MIGRATION ================ 757.151 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 757.49 LDB: Largest compute 2917 load 0.037857 is 12.6% of average load 0.300227 LDB: Average compute 0.010220 is 3.4% of average load 0.300227 LDB: TIME 757.494 LOAD: AVG 0.300227 MAX 0.326645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.39 MB LDB: TIME 757.496 LOAD: AVG 0.300227 MAX 0.326645 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.39 MB LDB: TIME 757.499 LOAD: AVG 0.300227 MAX 0.316612 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.39 MB LDB: ============== END OF LOAD BALANCING =============== 757.502 LDB: =============== DONE WITH MIGRATION ================ 757.504 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 258.482 326.541 82.1906 326.541 -129 0.168485 82.1906 0.168485 634.551 GPRESSURE: 88500 273.957 429.19 175.331 419.6 -14.6351 82.1741 181.863 -93.4787 640.94 PRESSAVG: 88500 78.9795 -39.6572 13.3328 -39.6572 42.8618 -25.2064 13.3328 -25.2064 6.4701 GPRESSAVG: 88500 80.2497 -39.363 11.4317 -41.7873 40.5413 -25.8375 13.6887 -23.5281 7.40361 TIMING: 88500 CPU: 758.843, 0.00852398/step Wall: 758.843, 0.00852398/step, 0.0272294 hours remaining, 3820.386719 MB of memory in use. ENERGY: 88500 1868.7862 10254.8898 6872.9557 89.4801 -67893.6923 -490.2642 0.0000 0.0000 21939.7733 -27358.0716 310.0420 -49297.8448 -27241.6537 310.3229 254.6773 300.0874 310181.8854 42.7705 42.7316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88500 WRITING COORDINATES TO DCD FILE AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 89000 TO 310 KELVIN. PRESSURE: 89000 494.479 -281.247 316.457 -281.247 431.393 -264.91 316.457 -264.91 630.472 GPRESSURE: 89000 470.584 -245.068 200.574 -352.167 393.144 -245.791 483.592 -107.827 764.727 PRESSAVG: 89000 20.445 -40.1046 -0.902506 -40.1046 -114.316 3.49555 -0.902506 3.49555 -5.25574 GPRESSAVG: 89000 21.8316 -40.9195 0.189665 -39.8741 -114.959 3.18516 0.890954 4.20899 -1.98525 TIMING: 89000 CPU: 763.088, 0.00848978/step Wall: 763.088, 0.00848978/step, 0.025941 hours remaining, 3820.386719 MB of memory in use. ENERGY: 89000 1894.6493 10367.2136 6883.5141 71.1571 -67807.4801 -526.4602 0.0000 0.0000 21983.9579 -27133.4483 310.6664 -49117.4061 -26922.1362 310.4607 518.7812 542.8183 309975.4894 -33.0422 -31.7041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE AT STEP 89500 WRITING COORDINATES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 89500 TO 310 KELVIN. PRESSURE: 89500 -300.295 48.5346 49.8177 48.5346 -573.407 211.462 49.8177 211.462 -132.48 GPRESSURE: 89500 -181.401 121.429 215.828 -29.982 -453.143 62.6488 57.1875 -18.8513 -271.694 PRESSAVG: 89500 -14.6536 -21.4839 73.9661 -21.4839 -124.618 22.3907 73.9661 22.3907 -17.3965 GPRESSAVG: 89500 -13.47 -21.0194 75.8874 -22.3195 -124.213 22.0296 75.3176 22.7975 -17.6591 TIMING: 89500 CPU: 767.343, 0.00851043/step Wall: 767.343, 0.00851043/step, 0.0248221 hours remaining, 3820.386719 MB of memory in use. ENERGY: 89500 1910.9678 10463.5545 6826.2551 81.2167 -67676.4246 -813.8948 0.0000 0.0000 21876.6276 -27331.6975 309.1497 -49208.3252 -27249.7841 311.6656 -335.3940 -302.0793 310223.6064 -52.2228 -51.7808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 770.763 LDB: ============== END OF LOAD BALANCING =============== 770.763 LDB: =============== DONE WITH MIGRATION ================ 770.764 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 771.105 LDB: Largest compute 2917 load 0.039402 is 13.2% of average load 0.299241 LDB: Average compute 0.010215 is 3.4% of average load 0.299241 LDB: TIME 771.108 LOAD: AVG 0.299241 MAX 0.333674 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.39 MB LDB: TIME 771.11 LOAD: AVG 0.299241 MAX 0.333674 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.39 MB LDB: TIME 771.113 LOAD: AVG 0.299241 MAX 0.315527 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.39 MB LDB: ============== END OF LOAD BALANCING =============== 771.115 LDB: =============== DONE WITH MIGRATION ================ 771.118 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 901.455 -77.7897 -296.3 -77.7897 196.118 91.8071 -296.3 91.8071 197.816 GPRESSURE: 90000 925.86 -25.7983 -204.231 -219.979 200.971 92.9232 -248.292 13.5576 247.074 PRESSAVG: 90000 44.3753 14.5216 17.3481 14.5216 -87.3082 -30.8326 17.3481 -30.8326 -1.61788 GPRESSAVG: 90000 45.0143 13.6594 17.1892 20.1334 -86.7218 -32.6209 17.6995 -29.5489 -1.00019 TIMING: 90000 CPU: 771.622, 0.00855619/step Wall: 771.622, 0.00855619/step, 0.0237672 hours remaining, 3832.386719 MB of memory 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 1863.3238 10352.6614 6776.6685 90.4945 -68052.8837 -535.2554 0.0000 0.0000 22087.8880 -27417.1029 312.1351 -49504.9909 -27187.4031 309.8659 431.7961 457.9681 309850.7223 -14.8503 -14.2359 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 -284.866 -247.854 -167.691 -247.854 -257.972 -223.206 -167.691 -223.206 -562.376 GPRESSURE: 90500 -176.321 -49.8201 -244.89 -460.887 -214.228 -232.858 -246.249 -177.477 -619.099 PRESSAVG: 90500 93.484 3.32026 -21.9924 3.32026 -17.5024 16.0788 -21.9924 16.0788 -7.67927 GPRESSAVG: 90500 91.5131 4.58051 -21.6179 2.58262 -17.1432 15.2175 -21.8304 16.5304 -7.46645 TIMING: 90500 CPU: 775.896, 0.00854938/step Wall: 775.896, 0.00854938/step, 0.0225609 hours remaining, 3832.386719 MB of memory in use. ENERGY: 90500 1890.9746 10343.3763 6847.6796 91.3810 -67701.8165 -821.6080 0.0000 0.0000 21995.8953 -27354.1177 310.8351 -49350.0130 -27146.1236 309.8203 -368.4045 -336.5492 309673.7001 22.7674 22.3012 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 106.154 -17.3716 -182.454 -17.3716 -270.839 125.92 -182.454 125.92 -455.629 GPRESSURE: 91000 19.6128 -82.2823 -223.172 34.5941 -2.32274 127.21 81.1161 83.3118 -573.704 PRESSAVG: 91000 159.645 -69.8324 14.1903 -69.8324 35.7649 44.9692 14.1903 44.9692 -6.48927 GPRESSAVG: 91000 159.985 -69.8539 17.2063 -70.7922 38.3666 44.3436 13.3777 45.4351 -6.48154 TIMING: 91000 CPU: 780.199, 0.00860598/step Wall: 780.199, 0.00860598/step, 0.0215149 hours remaining, 3832.386719 MB of memory in use. ENERGY: 91000 1903.7962 10491.6162 6851.9565 81.9590 -67841.8379 -785.2990 0.0000 0.0000 22078.1987 -27219.6102 311.9982 -49297.8089 -26870.9502 309.4632 -206.7711 -185.4712 309606.3216 62.9735 63.9566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 784.484 LDB: ============== END OF LOAD BALANCING =============== 784.484 LDB: =============== DONE WITH MIGRATION ================ 784.486 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 784.825 LDB: Largest compute 828 load 0.038042 is 12.7% of average load 0.298889 LDB: Average compute 0.010225 is 3.4% of average load 0.298889 LDB: TIME 784.827 LOAD: AVG 0.298889 MAX 0.330014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.39 MB LDB: TIME 784.83 LOAD: AVG 0.298889 MAX 0.330014 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3832.39 MB LDB: TIME 784.835 LOAD: AVG 0.298889 MAX 0.315233 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3832.39 MB LDB: ============== END OF LOAD BALANCING =============== 784.837 LDB: =============== DONE WITH MIGRATION ================ 784.839 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 -320.581 213.026 -16.3738 213.026 174.913 -228.358 -16.3738 -228.358 -1009.57 GPRESSURE: 91500 -193.411 217.222 -29.4097 228.009 29.0266 -248.531 -116.13 -99.1818 -937.654 PRESSAVG: 91500 32.2764 4.52647 -34.4559 4.52647 44.3421 42.3799 -34.4559 42.3799 -3.90409 GPRESSAVG: 91500 31.2458 3.57119 -35.141 8.26162 43.8358 42.6759 -34.2464 44.7568 -3.64908 TIMING: 91500 CPU: 784.575, 0.00875129/step Wall: 784.575, 0.00875129/step, 0.0206628 hours remaining, 3832.386719 MB of memory in use. ENERGY: 91500 1923.0441 10473.0985 6875.8518 90.2087 -67433.8395 -874.2205 0.0000 0.0000 22117.3825 -26828.4744 312.5519 -48945.8569 -26542.7624 311.7653 -385.0807 -367.3462 310205.5504 24.2381 23.8108 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 738.201 134.738 168.327 134.738 25.0897 -189.886 168.327 -189.886 148.531 GPRESSURE: 92000 628.701 272.821 147.946 168.163 95.8656 -101.442 217.239 -219.417 318.353 PRESSAVG: 92000 14.6394 7.81232 -54.0922 7.81232 140.273 16.9057 -54.0922 16.9057 3.32718 GPRESSAVG: 92000 15.0578 6.88608 -53.8743 8.08519 140.379 16.6024 -52.3912 18.3332 3.38596 TIMING: 92000 CPU: 788.865, 0.00857961/step Wall: 788.865, 0.00857961/step, 0.0190658 hours remaining, 3832.386719 MB of memory in use. ENERGY: 92000 1817.8853 10412.2832 6906.9567 79.8520 -67725.9722 -732.0035 0.0000 0.0000 22089.8354 -27151.1631 312.1626 -49240.9985 -26985.0209 311.9933 303.9405 347.6400 309832.1502 52.7465 52.9408 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 -69.3449 -117.835 -202.023 -117.835 -55.2537 355.156 -202.023 355.156 -549.179 GPRESSURE: 92500 -81.2768 123.776 -73.5065 -194.607 -163.912 213.371 -284.787 470.1 -415.737 PRESSAVG: 92500 44.9428 5.4695 -24.5667 5.4695 -12.6388 18.3893 -24.5667 18.3893 -1.29878 GPRESSAVG: 92500 45.2396 5.59673 -25.8685 6.12293 -14.9841 18.9961 -25.5978 17.7599 -0.356218 TIMING: 92500 CPU: 793.147, 0.00856425/step Wall: 793.147, 0.00856425/step, 0.0178422 hours remaining, 3832.386719 MB of memory in use. ENERGY: 92500 1865.2790 10329.5392 6888.2313 79.7965 -67673.1127 -806.1223 0.0000 0.0000 21903.0637 -27413.3253 309.5233 -49316.3890 -27238.7605 311.2667 -224.5927 -220.3085 309272.8569 10.3351 9.9664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 798.288 LDB: ============== END OF LOAD BALANCING =============== 798.288 LDB: =============== DONE WITH MIGRATION ================ 798.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 798.634 LDB: Largest compute 112 load 0.038549 is 12.8% of average load 0.300718 LDB: Average compute 0.010248 is 3.4% of average load 0.300718 LDB: TIME 798.636 LOAD: AVG 0.300718 MAX 0.325987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.39 MB LDB: TIME 798.639 LOAD: AVG 0.300718 MAX 0.325987 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3832.39 MB LDB: TIME 798.641 LOAD: AVG 0.300718 MAX 0.316988 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3832.39 MB LDB: ============== END OF LOAD BALANCING =============== 798.644 LDB: =============== DONE WITH MIGRATION ================ 798.646 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 93000 TO 310 KELVIN. PRESSURE: 93000 188.437 215.909 -275.542 215.909 581.181 -138.673 -275.542 -138.673 1282.88 GPRESSURE: 93000 212.979 362.993 -252.553 170.221 658.326 -58.595 -72.4616 -176.135 1210.9 PRESSAVG: 93000 -56.8628 -48.4384 -18.3288 -48.4384 8.00951 32.2955 -18.3288 32.2955 -3.98912 GPRESSAVG: 93000 -56.8162 -50.4979 -18.67 -47.7934 5.83085 30.2032 -21.3312 35.1028 -4.8109 TIMING: 93000 CPU: 797.457, 0.00862084/step Wall: 797.457, 0.00862084/step, 0.0167627 hours remaining, 3832.386719 MB of memory in use. ENERGY: 93000 1830.9610 10180.6404 6881.2434 75.8415 -68106.1033 -478.9821 0.0000 0.0000 21893.5650 -27722.8341 309.3890 -49616.3990 -27633.6106 310.0314 684.1672 694.0674 309362.9200 -17.6141 -18.5987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE AT STEP 93500 WRITING COORDINATES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 93500 TO 310 KELVIN. PRESSURE: 93500 -363.848 -379.421 -26.0124 -379.421 -75.0465 -170.925 -26.0124 -170.925 -517.668 GPRESSURE: 93500 -262.225 -147.645 -177.378 -369.848 -150.809 -215.754 -107.828 -216.732 -462.642 PRESSAVG: 93500 -47.7245 -40.9487 6.16897 -40.9487 7.80514 -39.2639 6.16897 -39.2639 -6.27997 GPRESSAVG: 93500 -47.605 -40.2409 4.81325 -42.3517 9.0525 -40.6708 4.20354 -40.4154 -5.09567 TIMING: 93500 CPU: 801.715, 0.00851486/step Wall: 801.715, 0.00851486/step, 0.0153741 hours remaining, 3832.386719 MB of memory in use. ENERGY: 93500 1805.4099 10411.0363 6853.2974 79.8990 -67960.9757 -768.7139 0.0000 0.0000 21931.9221 -27648.1249 309.9311 -49580.0470 -27549.2335 310.1783 -318.8541 -291.8922 308406.2286 -15.3998 -14.5494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93500 REASSIGNING VELOCITIES AT STEP 94000 TO 310 KELVIN. PRESSURE: 94000 -372.473 68.8121 -122.162 68.8121 -122.667 -475.822 -122.162 -475.822 -110.734 GPRESSURE: 94000 -240.384 51.3721 -20.3611 -109.019 -105.788 -348.651 -286.28 -354.151 -129.977 PRESSAVG: 94000 -12.0494 -4.80727 -54.5261 -4.80727 -65.3631 -11.2169 -54.5261 -11.2169 17.8482 GPRESSAVG: 94000 -11.3264 -6.3801 -54.2348 -4.72114 -67.2439 -9.57473 -54.034 -11.5999 18.6473 TIMING: 94000 CPU: 806.022, 0.00861526/step Wall: 806.022, 0.00861526/step, 0.0143588 hours remaining, 3832.386719 MB of memory in use. ENERGY: 94000 1877.0028 10363.4966 6881.9568 73.3389 -68100.7186 -756.7030 0.0000 0.0000 22073.4054 -27588.2211 311.9304 -49661.6265 -27246.6666 308.9437 -201.9582 -158.7166 308984.7566 -19.8548 -19.9743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 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 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 -357.918 -103.499 -46.6993 -103.499 -417.752 -248.013 -46.6993 -248.013 255.896 GPRESSURE: 94500 -302.622 -200.2 -35.1447 -20.0026 -419.308 -282.901 23.0415 52.22 239.884 PRESSAVG: 94500 38.5279 -9.68927 -73.5302 -9.68927 -34.5241 -31.5183 -73.5302 -31.5183 2.88656 GPRESSAVG: 94500 38.7083 -12.4783 -73.0649 -7.93311 -34.9061 -32.6749 -72.2144 -33.0356 0.596414 TIMING: 94500 CPU: 810.306, 0.00856772/step Wall: 810.306, 0.00856772/step, 0.0130896 hours remaining, 3832.386719 MB of memory in use. ENERGY: 94500 1880.5115 10382.5855 6874.8712 91.1257 -68085.9961 -634.4319 0.0000 0.0000 22207.4731 -27283.8610 313.8250 -49491.3341 -27027.5902 309.5681 -173.2579 -160.6821 310373.1884 2.2968 1.4662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 812.022 LDB: ============== END OF LOAD BALANCING =============== 812.022 LDB: =============== DONE WITH MIGRATION ================ 812.023 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 812.364 LDB: Largest compute 930 load 0.041475 is 13.9% of average load 0.299298 LDB: Average compute 0.010216 is 3.4% of average load 0.299298 LDB: TIME 812.367 LOAD: AVG 0.299298 MAX 0.324876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.39 MB LDB: TIME 812.37 LOAD: AVG 0.299298 MAX 0.324876 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3832.39 MB LDB: TIME 812.372 LOAD: AVG 0.299298 MAX 0.315596 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3832.39 MB LDB: ============== END OF LOAD BALANCING =============== 812.375 LDB: =============== DONE WITH MIGRATION ================ 812.377 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 -316.253 236.342 -460.781 236.342 21.3101 52.0986 -460.781 52.0986 476.792 GPRESSURE: 95000 -131.619 213.589 -310.862 201.115 84.7921 87.4868 -446.913 -81.1541 339.003 PRESSAVG: 95000 -81.636 -11.4937 -7.19564 -11.4937 8.59597 -43.3952 -7.19564 -43.3952 12.8928 GPRESSAVG: 95000 -82.3485 -12.2832 -7.27025 -13.2196 8.741 -43.3238 -4.71978 -41.2581 12.6925 TIMING: 95000 CPU: 814.594, 0.00857596/step Wall: 814.594, 0.00857596/step, 0.0119111 hours remaining, 3832.386719 MB of memory 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 1871.0676 10416.1969 6929.2530 92.2758 -67889.3441 -685.2924 0.0000 0.0000 21973.3886 -27292.4545 310.5170 -49265.8431 -27040.0966 310.1795 60.6165 97.3920 310107.8441 -20.0491 -20.3050 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 57.7187 285.47 83.0168 285.47 512.37 146.686 83.0168 146.686 -177.578 GPRESSURE: 95500 30.8384 325.459 156.424 196.561 437.871 199.082 129.479 85.8448 -14.1462 PRESSAVG: 95500 -33.1116 -34.4677 12.4216 -34.4677 108.966 0.117274 12.4216 0.117274 7.7352 GPRESSAVG: 95500 -32.5467 -34.1472 13.0205 -34.145 106.886 -1.35997 10.0893 -0.096405 7.73735 TIMING: 95500 CPU: 818.964, 0.00873895/step Wall: 818.964, 0.00873895/step, 0.0109237 hours remaining, 3832.386719 MB of memory in use. ENERGY: 95500 1925.0340 10341.0013 6876.9053 91.9886 -67854.4187 -692.6969 0.0000 0.0000 21925.5519 -27386.6345 309.8410 -49312.1864 -27301.8216 310.5743 130.8369 151.5212 309438.7638 27.8633 27.3588 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 172.582 -226.674 167.075 -226.674 85.7917 312.592 167.075 312.592 556.828 GPRESSURE: 96000 157.599 -251.007 203.607 -65.6874 139.38 382.705 -27.405 155.865 630.118 PRESSAVG: 96000 -41.8688 -0.273922 16.1043 -0.273922 3.05774 -1.71725 16.1043 -1.71725 8.31461 GPRESSAVG: 96000 -42.0738 0.17189 15.6201 -0.570214 4.72875 -1.83108 15.1312 -1.48634 8.93048 TIMING: 96000 CPU: 823.239, 0.00855101/step Wall: 823.239, 0.00855101/step, 0.00950112 hours remaining, 3832.386719 MB of memory in use. ENERGY: 96000 1867.5944 10476.4488 6897.7764 85.1592 -67667.8827 -666.5121 0.0000 0.0000 21965.4079 -27042.0082 310.4043 -49007.4161 -26716.0463 309.0388 271.7339 309.0324 310023.1687 -10.1655 -9.4715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 825.807 LDB: ============== END OF LOAD BALANCING =============== 825.807 LDB: =============== DONE WITH MIGRATION ================ 825.808 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 826.152 LDB: Largest compute 1532 load 0.037953 is 12.6% of average load 0.300387 LDB: Average compute 0.010246 is 3.4% of average load 0.300387 LDB: TIME 826.155 LOAD: AVG 0.300387 MAX 0.32623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.39 MB LDB: TIME 826.158 LOAD: AVG 0.300387 MAX 0.32623 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3832.39 MB LDB: TIME 826.161 LOAD: AVG 0.300387 MAX 0.316762 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3832.39 MB LDB: ============== END OF LOAD BALANCING =============== 826.164 LDB: =============== DONE WITH MIGRATION ================ 826.167 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 227.256 264.519 -72.8193 264.519 209.363 -132.613 -72.8193 -132.613 -178.639 GPRESSURE: 96500 131.923 308.727 -27.3172 86.2816 247.415 50.8886 -187.053 -333.794 -90.5645 PRESSAVG: 96500 -70.4305 -46.669 -44.4589 -46.669 4.51366 -18.8147 -44.4589 -18.8147 -20.6378 GPRESSAVG: 96500 -70.0377 -47.5547 -43.3096 -46.3595 4.7885 -18.8827 -42.9341 -18.5417 -19.7713 TIMING: 96500 CPU: 827.543, 0.00860759/step Wall: 827.543, 0.00860758/step, 0.00836848 hours remaining, 3832.386719 MB of memory in use. ENERGY: 96500 1865.4456 10363.2098 6914.0848 71.6965 -67710.1324 -658.8867 0.0000 0.0000 21914.1347 -27240.4476 309.6797 -49154.5824 -27127.3376 312.0832 85.9933 96.2578 309631.4938 -28.8515 -28.3402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 WRITING COORDINATES TO DCD FILE AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 97000 TO 310 KELVIN. PRESSURE: 97000 -141.107 164.191 -144.154 164.191 -210.684 277.482 -144.154 277.482 230.49 GPRESSURE: 97000 -176.614 292.904 -8.44488 263.741 -123.387 163.817 -73.0978 42.7779 187.631 PRESSAVG: 97000 16.8254 14.4281 5.35919 14.4281 85.1421 -11.8405 5.35919 -11.8405 16.5909 GPRESSAVG: 97000 17.4684 12.358 5.15383 16.4812 83.9986 -11.9791 5.77512 -11.4097 15.8271 TIMING: 97000 CPU: 831.783, 0.00848017/step Wall: 831.783, 0.00848017/step, 0.00706681 hours remaining, 3832.386719 MB of memory in use. ENERGY: 97000 1876.1248 10224.3563 6928.0617 100.3332 -67863.5078 -567.0535 0.0000 0.0000 21934.3906 -27367.2947 309.9659 -49301.6853 -27230.4586 310.0186 -40.4339 -37.4566 309259.3836 39.5195 39.0980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING COORDINATES TO DCD FILE AT STEP 97500 WRITING COORDINATES TO RESTART FILE AT STEP 97500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 97500 TO 310 KELVIN. PRESSURE: 97500 296.665 258.009 139.864 258.009 71.7771 16.1824 139.864 16.1824 542.23 GPRESSURE: 97500 346.431 220.264 -20.1813 151.369 75.7816 -14.186 188.747 -47.6706 599.57 PRESSAVG: 97500 -30.1912 68.7154 20.8488 68.7154 51.1143 3.19396 20.8488 3.19396 9.15148 GPRESSAVG: 97500 -31.9983 69.4892 20.8366 67.3169 50.994 3.27618 21.7855 1.16202 8.91433 TIMING: 97500 CPU: 836.043, 0.00852083/step Wall: 836.043, 0.00852083/step, 0.00591724 hours remaining, 3838.386719 MB of memory in use. ENERGY: 97500 1815.3155 10282.4601 6838.9950 76.1833 -67555.8945 -853.6098 0.0000 0.0000 22052.3984 -27344.1520 311.6336 -49396.5504 -27138.6302 309.6303 303.5575 340.5939 309461.1554 10.0249 9.3033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 839.459 LDB: ============== END OF LOAD BALANCING =============== 839.459 LDB: =============== DONE WITH MIGRATION ================ 839.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 839.803 LDB: Largest compute 1590 load 0.039122 is 13.1% of average load 0.299002 LDB: Average compute 0.010229 is 3.4% of average load 0.299002 LDB: TIME 839.807 LOAD: AVG 0.299002 MAX 0.332574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.39 MB LDB: TIME 839.808 LOAD: AVG 0.299002 MAX 0.332574 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3838.39 MB LDB: TIME 839.812 LOAD: AVG 0.299002 MAX 0.315329 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3838.39 MB LDB: ============== END OF LOAD BALANCING =============== 839.815 LDB: =============== DONE WITH MIGRATION ================ 839.818 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 -432.416 -201.93 -61.9974 -201.93 -330.333 33.9822 -61.9974 33.9822 -821.044 GPRESSURE: 98000 -411.867 -176.219 108.34 -165.663 -331.701 -204.88 -18.8665 15.0075 -757.86 PRESSAVG: 98000 -67.0378 58.1678 9.44958 58.1678 -7.4863 -18.6509 9.44958 -18.6509 -4.10414 GPRESSAVG: 98000 -66.6146 58.4311 9.3184 58.1996 -9.5568 -20.2545 10.1591 -21.1461 -3.1362 TIMING: 98000 CPU: 840.325, 0.00856394/step Wall: 840.325, 0.00856394/step, 0.00475775 hours remaining, 3838.386719 MB of memory in use. ENERGY: 98000 1883.3196 10401.6890 6900.4580 82.3881 -67678.8925 -830.9210 0.0000 0.0000 21902.6002 -27339.3586 309.5167 -49241.9588 -27100.8640 309.7712 -527.9310 -500.4759 310412.2168 -26.2094 -26.4359 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 -247.108 -310.897 129.385 -310.897 -168.806 -4.11934 129.385 -4.11934 -625.316 GPRESSURE: 98500 -252.325 -263.943 163.772 -427.461 -62.8235 -87.1064 38.5248 -163.656 -690.397 PRESSAVG: 98500 69.1959 35.3931 37.7862 35.3931 -37.9932 -63.0237 37.7862 -63.0237 17.8305 GPRESSAVG: 98500 69.4714 34.6589 36.9867 33.2 -37.6731 -61.4247 37.0081 -65.048 18.3776 TIMING: 98500 CPU: 844.599, 0.00854793/step Wall: 844.599, 0.00854793/step, 0.00356164 hours remaining, 3838.386719 MB of memory in use. ENERGY: 98500 1890.2390 10394.1435 6887.1404 79.2063 -67704.4133 -757.3513 0.0000 0.0000 22054.6368 -27156.3986 311.6652 -49211.0353 -26944.9713 310.9058 -347.0766 -335.1820 309859.2736 16.3444 16.7253 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 -372.173 -6.85416 -168.63 -6.85416 252.598 164.909 -168.63 164.909 1123.31 GPRESSURE: 99000 -224.631 -103.513 -98.7642 161.997 229.072 174.326 -104.485 321.389 1026.45 PRESSAVG: 99000 -51.0133 36.91 43.2611 36.91 -78.8304 -14.0151 43.2611 -14.0151 18.39 GPRESSAVG: 99000 -51.7228 35.6731 41.8146 37.7243 -78.1438 -13.6857 45.585 -14.1884 19.1063 TIMING: 99000 CPU: 848.871, 0.00854406/step Wall: 848.871, 0.00854406/step, 0.00237335 hours remaining, 3838.386719 MB of memory in use. ENERGY: 99000 1852.1498 10307.2114 6889.2930 83.2329 -67682.2784 -738.7817 0.0000 0.0000 21898.3801 -27390.7930 309.4571 -49289.1730 -27235.9790 310.7812 334.5798 343.6298 309971.0981 -37.1512 -36.9201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 853.143 LDB: ============== END OF LOAD BALANCING =============== 853.144 LDB: =============== DONE WITH MIGRATION ================ 853.144 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 853.489 LDB: Largest compute 1752 load 0.038018 is 12.7% of average load 0.300416 LDB: Average compute 0.010264 is 3.4% of average load 0.300416 LDB: TIME 853.492 LOAD: AVG 0.300416 MAX 0.330466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.39 MB LDB: TIME 853.494 LOAD: AVG 0.300416 MAX 0.330466 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3838.39 MB LDB: TIME 853.5 LOAD: AVG 0.300416 MAX 0.316791 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3838.39 MB LDB: ============== END OF LOAD BALANCING =============== 853.502 LDB: =============== DONE WITH MIGRATION ================ 853.504 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 -515.93 72.9028 -108.306 72.9028 -350.449 257.359 -108.306 257.359 -149.415 GPRESSURE: 99500 -483.614 217.879 -49.2415 153.996 -260.738 254.69 -59.3881 56.5554 -236.169 PRESSAVG: 99500 67.7193 41.3136 48.7649 41.3136 -19.7133 -23.6276 48.7649 -23.6276 2.25114 GPRESSAVG: 99500 68.5773 42.8686 49.526 41.4769 -19.6964 -23.3657 49.6468 -26.1112 0.592824 TIMING: 99500 CPU: 853.159, 0.00857543/step Wall: 853.159, 0.00857543/step, 0.00119103 hours remaining, 3838.386719 MB of memory in use. ENERGY: 99500 1857.5539 10331.5684 6863.0053 81.4840 -67825.2883 -612.8438 0.0000 0.0000 21969.1895 -27335.3310 310.4577 -49304.5205 -27092.3580 310.0465 -338.5983 -326.8405 310041.5440 16.7524 16.4912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 160.745 -223.083 -117.253 -223.083 -736.819 260.08 -117.253 260.08 170.078 GPRESSURE: 100000 1.21421 -191.234 -97.5182 -55.6968 -596.123 236.159 -138.208 272.764 219.67 PRESSAVG: 100000 34.8403 46.7829 25.1652 46.7829 -72.0797 68.2877 25.1652 68.2877 -7.4053 GPRESSAVG: 100000 35.0444 46.7752 26.2991 46.4248 -72.8319 68.9261 25.2192 67.1158 -6.61694 TIMING: 100000 CPU: 857.39, 0.00846155/step Wall: 857.39, 0.00846155/step, 0 hours remaining, 3838.386719 MB of memory 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 1850.3507 10396.4437 6824.4934 87.0970 -67653.9372 -599.9112 0.0000 0.0000 22008.2843 -27087.1792 311.0102 -49095.4634 -26895.5941 310.3383 -135.3319 -125.0798 311048.6631 -14.8816 -14.8015 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: 859.217346 CPUTime: 859.217346 Memory: 3838.386719 MB End of program Application 6219037 resources: utime ~109583s, stime ~460s, Rss ~44828, inblocks ~109337, outblocks ~943313