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 nid01388 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0795009 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 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 74.2794 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 -0.00148993 4.62981e-05 2.98861e-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 1394811664 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: 1.06373 Info: TIME FOR READING PDB FILE: 0.108848 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 = 1.0145 g/cm^3 Info: ATOM DENSITY = 0.104536 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.5672 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.00053215 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.194065 s, 3322.04 MB of memory in use Info: Startup phase 2 took 0.000555992 s, 3322.04 MB of memory in use Info: Startup phase 3 took 0.000253201 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 -0.0337312 -0.0165073 0.0118539 Info: LARGEST PATCH (13) HAS 421 ATOMS Info: Startup phase 4 took 0.0249288 s, 3327.21 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 0.00753021 s, 3327.21 MB of memory in use Info: Startup phase 6 took 0.00585389 s, 3327.21 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.011735 s, 3327.21 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 0.00826597 s, 3327.21 MB of memory in use Info: Startup phase 9 took 0.000254154 s, 3327.21 MB of memory in use Info: Startup phase 10 took 8.70228e-05 s, 3327.21 MB of memory in use Info: Finished startup at 1.82126 s, 3327.21 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 -659.462 -401.306 216.239 -401.306 34.0784 38.2345 216.239 38.2345 -155.617 GPRESSURE: 0 -564.237 -255.502 171.753 -483.322 -75.4468 138.903 510.785 256.632 -67.3289 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1899.7399 10263.0310 6893.8971 83.1614 -67520.5751 -894.2777 0.0000 0.0000 21990.2784 -27284.7450 310.7557 -49275.0235 -27110.0447 310.7557 -260.3337 -235.6707 309042.5120 -260.3337 -235.6707 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.93969 LDB: ============== END OF LOAD BALANCING =============== 1.94001 LDB: =============== DONE WITH MIGRATION ================ 1.94094 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.36156 LDB: Largest compute 1224 load 0.091694 is 38.2% of average load 0.240217 LDB: Average compute 0.009775 is 4.1% of average load 0.240217 LDB: Partitioning computes with target load 0.024022 LDB: Partitioning compute 159 with load 0.048590 by 3 LDB: Partitioning compute 1818 with load 0.079270 by 4 LDB: Partitioning compute 1822 with load 0.025390 by 2 LDB: Partitioning compute 1832 with load 0.028313 by 2 LDB: Partitioning compute 91 with load 0.054476 by 3 LDB: Partitioning compute 322 with load 0.083413 by 4 LDB: Partitioning compute 326 with load 0.024916 by 2 LDB: Partitioning compute 336 with load 0.031508 by 2 LDB: Partitioning compute 103 with load 0.046995 by 2 LDB: Partitioning compute 586 with load 0.071837 by 3 LDB: Partitioning compute 600 with load 0.028627 by 2 LDB: Partitioning compute 102 with load 0.053438 by 3 LDB: Partitioning compute 564 with load 0.083122 by 4 LDB: Partitioning compute 568 with load 0.025991 by 2 LDB: Partitioning compute 578 with load 0.029975 by 2 LDB: Partitioning compute 139 with load 0.045404 by 2 LDB: Partitioning compute 1378 with load 0.071687 by 3 LDB: Partitioning compute 1392 with load 0.028440 by 2 LDB: Partitioning compute 148 with load 0.052726 by 3 LDB: Partitioning compute 1576 with load 0.070351 by 3 LDB: Partitioning compute 1590 with load 0.026316 by 2 LDB: Partitioning compute 165 with load 0.053768 by 3 LDB: Partitioning compute 1950 with load 0.078887 by 4 LDB: Partitioning compute 1964 with load 0.026412 by 2 LDB: Partitioning compute 112 with load 0.049225 by 3 LDB: Partitioning compute 784 with load 0.073853 by 4 LDB: Partitioning compute 798 with load 0.026932 by 2 LDB: Partitioning compute 113 with load 0.058062 by 3 LDB: Partitioning compute 806 with load 0.090847 by 4 LDB: Partitioning compute 810 with load 0.025226 by 2 LDB: Partitioning compute 820 with load 0.030714 by 2 LDB: Partitioning compute 110 with load 0.039140 by 2 LDB: Partitioning compute 740 with load 0.062181 by 3 LDB: Partitioning compute 152 with load 0.052135 by 3 LDB: Partitioning compute 1664 with load 0.083644 by 4 LDB: Partitioning compute 1678 with load 0.027056 by 2 LDB: Partitioning compute 117 with load 0.055024 by 3 LDB: Partitioning compute 894 with load 0.073732 by 4 LDB: Partitioning compute 908 with load 0.025907 by 2 LDB: Partitioning compute 131 with load 0.048714 by 3 LDB: Partitioning compute 1202 with load 0.077458 by 4 LDB: Partitioning compute 93 with load 0.060572 by 3 LDB: Partitioning compute 366 with load 0.079585 by 4 LDB: Partitioning compute 370 with load 0.025484 by 2 LDB: Partitioning compute 380 with load 0.031672 by 2 LDB: Partitioning compute 96 with load 0.051426 by 3 LDB: Partitioning compute 432 with load 0.083855 by 4 LDB: Partitioning compute 436 with load 0.024661 by 2 LDB: Partitioning compute 446 with load 0.036993 by 2 LDB: Partitioning compute 136 with load 0.053185 by 3 LDB: Partitioning compute 1312 with load 0.072908 by 4 LDB: Partitioning compute 1326 with load 0.030733 by 2 LDB: Partitioning compute 104 with load 0.053800 by 3 LDB: Partitioning compute 608 with load 0.080085 by 4 LDB: Partitioning compute 612 with load 0.024402 by 2 LDB: Partitioning compute 622 with load 0.030988 by 2 LDB: Partitioning compute 157 with load 0.046508 by 2 LDB: Partitioning compute 1774 with load 0.065664 by 3 LDB: Partitioning compute 1788 with load 0.024998 by 2 LDB: Partitioning compute 126 with load 0.057436 by 3 LDB: Partitioning compute 1092 with load 0.077901 by 4 LDB: Partitioning compute 1106 with load 0.029722 by 2 LDB: Partitioning compute 101 with load 0.053045 by 3 LDB: Partitioning compute 542 with load 0.083476 by 4 LDB: Partitioning compute 546 with load 0.024147 by 2 LDB: Partitioning compute 556 with load 0.034405 by 2 LDB: Partitioning compute 105 with load 0.048028 by 2 LDB: Partitioning compute 630 with load 0.076780 by 4 LDB: Partitioning compute 644 with load 0.025938 by 2 LDB: Partitioning compute 122 with load 0.055411 by 3 LDB: Partitioning compute 1004 with load 0.079020 by 4 LDB: Partitioning compute 1008 with load 0.025687 by 2 LDB: Partitioning compute 1018 with load 0.029933 by 2 LDB: Partitioning compute 107 with load 0.061004 by 3 LDB: Partitioning compute 674 with load 0.083662 by 4 LDB: Partitioning compute 678 with load 0.024110 by 2 LDB: Partitioning compute 688 with load 0.029106 by 2 LDB: Partitioning compute 143 with load 0.055867 by 3 LDB: Partitioning compute 1466 with load 0.077669 by 4 LDB: Partitioning compute 1480 with load 0.029044 by 2 LDB: Partitioning compute 84 with load 0.054457 by 3 LDB: Partitioning compute 168 with load 0.086167 by 4 LDB: Partitioning compute 172 with load 0.024033 by 2 LDB: Partitioning compute 182 with load 0.030743 by 2 LDB: Partitioning compute 164 with load 0.054587 by 3 LDB: Partitioning compute 1928 with load 0.076319 by 4 LDB: Partitioning compute 1942 with load 0.029440 by 2 LDB: Partitioning compute 128 with load 0.044843 by 2 LDB: Partitioning compute 1136 with load 0.072157 by 4 LDB: Partitioning compute 1150 with load 0.026165 by 2 LDB: Partitioning compute 88 with load 0.056774 by 3 LDB: Partitioning compute 256 with load 0.087484 by 4 LDB: Partitioning compute 260 with load 0.027887 by 2 LDB: Partitioning compute 270 with load 0.030004 by 2 LDB: Partitioning compute 147 with load 0.053307 by 3 LDB: Partitioning compute 1554 with load 0.082437 by 4 LDB: Partitioning compute 1558 with load 0.024556 by 2 LDB: Partitioning compute 1568 with load 0.028550 by 2 LDB: Partitioning compute 109 with load 0.043722 by 2 LDB: Partitioning compute 718 with load 0.058416 by 3 LDB: Partitioning compute 111 with load 0.046573 by 2 LDB: Partitioning compute 762 with load 0.067276 by 3 LDB: Partitioning compute 776 with load 0.025254 by 2 LDB: Partitioning compute 130 with load 0.053060 by 3 LDB: Partitioning compute 1180 with load 0.073977 by 4 LDB: Partitioning compute 1194 with load 0.030349 by 2 LDB: Partitioning compute 140 with load 0.051287 by 3 LDB: Partitioning compute 1400 with load 0.074712 by 4 LDB: Partitioning compute 1414 with load 0.028897 by 2 LDB: Partitioning compute 151 with load 0.048700 by 3 LDB: Partitioning compute 1642 with load 0.069492 by 3 LDB: Partitioning compute 1656 with load 0.026314 by 2 LDB: Partitioning compute 92 with load 0.052154 by 3 LDB: Partitioning compute 344 with load 0.086897 by 4 LDB: Partitioning compute 358 with load 0.034048 by 2 LDB: Partitioning compute 95 with load 0.056354 by 3 LDB: Partitioning compute 410 with load 0.086392 by 4 LDB: Partitioning compute 414 with load 0.026158 by 2 LDB: Partitioning compute 424 with load 0.031459 by 2 LDB: Partitioning compute 134 with load 0.050540 by 3 LDB: Partitioning compute 1268 with load 0.072693 by 4 LDB: Partitioning compute 1282 with load 0.031371 by 2 LDB: Partitioning compute 116 with load 0.042851 by 2 LDB: Partitioning compute 872 with load 0.077445 by 4 LDB: Partitioning compute 886 with load 0.028234 by 2 LDB: Partitioning compute 99 with load 0.042574 by 2 LDB: Partitioning compute 498 with load 0.064907 by 3 LDB: Partitioning compute 502 with load 0.024448 by 2 LDB: Partitioning compute 512 with load 0.028843 by 2 LDB: Partitioning compute 137 with load 0.055433 by 3 LDB: Partitioning compute 1334 with load 0.077429 by 4 LDB: Partitioning compute 1348 with load 0.028727 by 2 LDB: Partitioning compute 156 with load 0.052209 by 3 LDB: Partitioning compute 1752 with load 0.069660 by 3 LDB: Partitioning compute 1766 with load 0.026957 by 2 LDB: Partitioning compute 158 with load 0.052101 by 3 LDB: Partitioning compute 1796 with load 0.077152 by 4 LDB: Partitioning compute 1810 with load 0.027683 by 2 LDB: Partitioning compute 127 with load 0.055634 by 3 LDB: Partitioning compute 1114 with load 0.069087 by 3 LDB: Partitioning compute 1118 with load 0.025817 by 2 LDB: Partitioning compute 1128 with load 0.028865 by 2 LDB: Partitioning compute 123 with load 0.042157 by 2 LDB: Partitioning compute 1026 with load 0.072108 by 4 LDB: Partitioning compute 1040 with load 0.024290 by 2 LDB: Partitioning compute 98 with load 0.047152 by 2 LDB: Partitioning compute 476 with load 0.064929 by 3 LDB: Partitioning compute 490 with load 0.029099 by 2 LDB: Partitioning compute 144 with load 0.056855 by 3 LDB: Partitioning compute 1488 with load 0.080704 by 4 LDB: Partitioning compute 1492 with load 0.025442 by 2 LDB: Partitioning compute 1502 with load 0.032965 by 2 LDB: Partitioning compute 154 with load 0.052197 by 3 LDB: Partitioning compute 1708 with load 0.078851 by 4 LDB: Partitioning compute 1722 with load 0.028819 by 2 LDB: Partitioning compute 89 with load 0.049204 by 3 LDB: Partitioning compute 278 with load 0.069528 by 3 LDB: Partitioning compute 292 with load 0.026988 by 2 LDB: Partitioning compute 141 with load 0.055788 by 3 LDB: Partitioning compute 1422 with load 0.090159 by 4 LDB: Partitioning compute 1436 with load 0.031563 by 2 LDB: Partitioning compute 129 with load 0.056179 by 3 LDB: Partitioning compute 1158 with load 0.084823 by 4 LDB: Partitioning compute 1162 with load 0.026390 by 2 LDB: Partitioning compute 1172 with load 0.028314 by 2 LDB: Partitioning compute 106 with load 0.045400 by 2 LDB: Partitioning compute 652 with load 0.073962 by 4 LDB: Partitioning compute 666 with load 0.027919 by 2 LDB: Partitioning compute 119 with load 0.048631 by 3 LDB: Partitioning compute 938 with load 0.070839 by 3 LDB: Partitioning compute 942 with load 0.024747 by 2 LDB: Partitioning compute 952 with load 0.025393 by 2 LDB: Partitioning compute 138 with load 0.058321 by 3 LDB: Partitioning compute 1356 with load 0.086528 by 4 LDB: Partitioning compute 1360 with load 0.025221 by 2 LDB: Partitioning compute 1370 with load 0.031287 by 2 LDB: Partitioning compute 90 with load 0.049415 by 3 LDB: Partitioning compute 300 with load 0.073552 by 4 LDB: Partitioning compute 314 with load 0.026605 by 2 LDB: Partitioning compute 155 with load 0.050345 by 3 LDB: Partitioning compute 1730 with load 0.072684 by 4 LDB: Partitioning compute 87 with load 0.048724 by 3 LDB: Partitioning compute 234 with load 0.071657 by 3 LDB: Partitioning compute 248 with load 0.031647 by 2 LDB: Partitioning compute 160 with load 0.057041 by 3 LDB: Partitioning compute 1840 with load 0.083834 by 4 LDB: Partitioning compute 1854 with load 0.028554 by 2 LDB: Partitioning compute 161 with load 0.055550 by 3 LDB: Partitioning compute 1862 with load 0.084787 by 4 LDB: Partitioning compute 1866 with load 0.025271 by 2 LDB: Partitioning compute 1876 with load 0.026651 by 2 LDB: Partitioning compute 133 with load 0.056371 by 3 LDB: Partitioning compute 1246 with load 0.084102 by 4 LDB: Partitioning compute 1250 with load 0.028184 by 2 LDB: Partitioning compute 1260 with load 0.028672 by 2 LDB: Partitioning compute 124 with load 0.059299 by 3 LDB: Partitioning compute 1048 with load 0.074488 by 4 LDB: Partitioning compute 1062 with load 0.026914 by 2 LDB: Partitioning compute 85 with load 0.056935 by 3 LDB: Partitioning compute 190 with load 0.088175 by 4 LDB: Partitioning compute 194 with load 0.028187 by 2 LDB: Partitioning compute 204 with load 0.031283 by 2 LDB: Partitioning compute 166 with load 0.051137 by 3 LDB: Partitioning compute 1972 with load 0.069494 by 3 LDB: Partitioning compute 1986 with load 0.024376 by 2 LDB: Partitioning compute 121 with load 0.055658 by 3 LDB: Partitioning compute 982 with load 0.085596 by 4 LDB: Partitioning compute 986 with load 0.025925 by 2 LDB: Partitioning compute 996 with load 0.028055 by 2 LDB: Partitioning compute 150 with load 0.045431 by 2 LDB: Partitioning compute 1620 with load 0.066950 by 3 LDB: Partitioning compute 114 with load 0.054703 by 3 LDB: Partitioning compute 828 with load 0.074906 by 4 LDB: Partitioning compute 832 with load 0.026392 by 2 LDB: Partitioning compute 842 with load 0.024237 by 2 LDB: Partitioning compute 167 with load 0.044921 by 2 LDB: Partitioning compute 1994 with load 0.068875 by 3 LDB: Partitioning compute 162 with load 0.051350 by 3 LDB: Partitioning compute 1884 with load 0.072797 by 4 LDB: Partitioning compute 1898 with load 0.025053 by 2 LDB: Partitioning compute 146 with load 0.047227 by 2 LDB: Partitioning compute 1532 with load 0.071619 by 3 LDB: Partitioning compute 1546 with load 0.027289 by 2 LDB: Partitioning compute 125 with load 0.040546 by 2 LDB: Partitioning compute 1070 with load 0.063758 by 3 LDB: Partitioning compute 149 with load 0.053818 by 3 LDB: Partitioning compute 1598 with load 0.072819 by 4 LDB: Partitioning compute 1612 with load 0.028847 by 2 LDB: Partitioning compute 145 with load 0.049637 by 3 LDB: Partitioning compute 1510 with load 0.077229 by 4 LDB: Partitioning compute 1524 with load 0.033221 by 2 LDB: Partitioning compute 118 with load 0.050744 by 3 LDB: Partitioning compute 916 with load 0.072442 by 4 LDB: Partitioning compute 930 with load 0.024083 by 2 LDB: Partitioning compute 97 with load 0.054677 by 3 LDB: Partitioning compute 454 with load 0.075500 by 4 LDB: Partitioning compute 468 with load 0.032084 by 2 LDB: Partitioning compute 132 with load 0.057377 by 3 LDB: Partitioning compute 1224 with load 0.091694 by 4 LDB: Partitioning compute 1228 with load 0.027004 by 2 LDB: Partitioning compute 1238 with load 0.035567 by 2 LDB: Partitioning compute 153 with load 0.055938 by 3 LDB: Partitioning compute 1686 with load 0.084232 by 4 LDB: Partitioning compute 1690 with load 0.027341 by 2 LDB: Partitioning compute 1700 with load 0.029733 by 2 LDB: Partitioning compute 108 with load 0.058179 by 3 LDB: Partitioning compute 696 with load 0.081549 by 4 LDB: Partitioning compute 710 with load 0.030977 by 2 LDB: Partitioning compute 142 with load 0.053170 by 3 LDB: Partitioning compute 1444 with load 0.077637 by 4 LDB: Partitioning compute 1458 with load 0.030118 by 2 LDB: Partitioning compute 120 with load 0.055111 by 3 LDB: Partitioning compute 960 with load 0.086239 by 4 LDB: Partitioning compute 974 with load 0.030139 by 2 LDB: Partitioning compute 115 with load 0.049248 by 3 LDB: Partitioning compute 850 with load 0.062959 by 3 LDB: Partitioning compute 864 with load 0.024988 by 2 LDB: Partitioning compute 163 with load 0.049986 by 3 LDB: Partitioning compute 1906 with load 0.073542 by 4 LDB: Partitioning compute 1910 with load 0.024945 by 2 LDB: Partitioning compute 1920 with load 0.024898 by 2 LDB: Partitioning compute 94 with load 0.047990 by 2 LDB: Partitioning compute 388 with load 0.075598 by 4 LDB: Partitioning compute 402 with load 0.028492 by 2 LDB: Partitioning compute 100 with load 0.050780 by 3 LDB: Partitioning compute 520 with load 0.080459 by 4 LDB: Partitioning compute 534 with load 0.033006 by 2 LDB: Partitioning compute 86 with load 0.054181 by 3 LDB: Partitioning compute 212 with load 0.081198 by 4 LDB: Partitioning compute 226 with load 0.033307 by 2 LDB: Partitioning compute 135 with load 0.052106 by 3 LDB: Partitioning compute 1290 with load 0.075742 by 4 LDB: Partitioning compute 1304 with load 0.031299 by 2 LDB: Increased migratable compute count from 2352 to 2838 LDB: Largest unpartitionable compute is 0.015263 LDB: ============== END OF LOAD BALANCING =============== 2.36617 LDB: =============== DONE WITH MIGRATION ================ 2.37193 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0131129 s/step 0.0758847 days/ns 3327.21 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.47703 LDB: ============== END OF LOAD BALANCING =============== 2.47718 LDB: =============== DONE WITH MIGRATION ================ 2.47815 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.89462 LDB: Largest compute 3337 load 0.026950 is 11.3% of average load 0.238029 LDB: Average compute 0.008058 is 3.4% of average load 0.238029 LDB: TIME 2.89684 LOAD: AVG 0.238029 MAX 0.415516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.21 MB LDB: TIME 2.90617 LOAD: AVG 0.238029 MAX 0.285495 PROXIES: TOTAL 1019 MAXPE 20 MAXPATCH 17 TorusLB MEM: 3327.21 MB LDB: ============== END OF LOAD BALANCING =============== 2.91366 LDB: =============== DONE WITH MIGRATION ================ 2.9187 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.012931 s/step 0.0748323 days/ns 3345.21 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.30639 LDB: Largest compute 3337 load 0.037288 is 12.4% of average load 0.301885 LDB: Average compute 0.010442 is 3.5% of average load 0.301885 LDB: TIME 3.30861 LOAD: AVG 0.301885 MAX 0.376857 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3357.21 MB LDB: TIME 3.31053 LOAD: AVG 0.301885 MAX 0.376857 PROXIES: TOTAL 1019 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3357.21 MB LDB: TIME 3.3584 LOAD: AVG 0.301885 MAX 0.318477 PROXIES: TOTAL 1179 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3357.21 MB LDB: ============== END OF LOAD BALANCING =============== 3.3631 LDB: =============== DONE WITH MIGRATION ================ 3.367 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.00966852 s/step 0.0559521 days/ns 3381.21 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.73741 LDB: Largest compute 3233 load 0.036628 is 11.9% of average load 0.308148 LDB: Average compute 0.010522 is 3.4% of average load 0.308148 LDB: TIME 3.73962 LOAD: AVG 0.308148 MAX 0.35502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3435.21 MB LDB: TIME 3.74185 LOAD: AVG 0.308148 MAX 0.35502 PROXIES: TOTAL 1179 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3435.21 MB LDB: TIME 3.75592 LOAD: AVG 0.308148 MAX 0.324977 PROXIES: TOTAL 1167 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3435.21 MB LDB: ============== END OF LOAD BALANCING =============== 3.75874 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.7625 Info: Benchmark time: 128 CPUs 0.00920557 s/step 0.053273 days/ns 3435.21 MB memory Info: Benchmark time: 128 CPUs 0.0087803 s/step 0.0508119 days/ns 3435.21 MB memory Info: Benchmark time: 128 CPUs 0.0086887 s/step 0.0502818 days/ns 3435.21 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 0.020 seconds, 3586.320 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.003 seconds, 3586.320 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -383.296 -120.712 69.8461 -120.712 -569.128 110.946 69.8461 110.946 338.137 GPRESSURE: 500 -389.75 79.1806 281.039 -224.966 -525.358 196.196 191.539 183.517 377.096 PRESSAVG: 500 -40.3644 9.10726 35.0027 9.10726 161.796 -107.053 35.0027 -107.053 10.89 GPRESSAVG: 500 -42.6598 7.56202 35.2975 9.40361 161.918 -106.013 34.8778 -106.05 10.1413 TIMING: 500 CPU: 4.94633, 0.00980518/step Wall: 4.94633, 0.00980518/step, 0.271004 hours remaining, 3586.320312 MB of memory in use. ENERGY: 500 1872.6796 10384.7320 6855.0023 92.4305 -67550.5966 -813.4621 0.0000 0.0000 21984.1714 -27175.0430 310.6694 -49159.2144 -27092.8421 312.6042 -204.7622 -179.3375 309742.9203 44.1071 43.1331 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, 3604.590 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, 3604.590 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -549.214 128.766 164.246 128.766 -204.373 272.972 164.246 272.972 156.194 GPRESSURE: 1000 -512.743 99.5417 276.101 293.273 -94.7949 163.553 116.622 339.409 64.3362 PRESSAVG: 1000 -127.799 30.2198 47.4059 30.2198 48.773 -46.9579 47.4059 -46.9579 11.6035 GPRESSAVG: 1000 -125.598 29.5786 46.5607 29.4792 46.8 -47.6259 46.9944 -46.899 11.539 TIMING: 1000 CPU: 9.3205, 0.00874835/step Wall: 9.3205, 0.00874835/step, 0.24058 hours remaining, 3604.589844 MB of memory in use. ENERGY: 1000 1826.8662 10327.0102 6940.4167 77.1404 -67502.3820 -862.5569 0.0000 0.0000 22065.6262 -27127.8792 311.8205 -49193.5054 -26905.5892 311.3568 -199.1308 -181.0672 311168.7535 -22.4743 -22.4195 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 0.048 seconds, 3622.590 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.003 seconds, 3622.590 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 -1016.46 32.8164 -279.388 32.8164 -482.49 -37.0646 -279.388 -37.0646 144.296 GPRESSURE: 1500 -962.362 51.5576 -168.168 110.978 -379.076 -32.9351 -121.959 59.9352 115.899 PRESSAVG: 1500 -45.6105 51.6233 32.1984 51.6233 -36.8332 -12.6292 32.1984 -12.6292 6.25298 GPRESSAVG: 1500 -46.0476 51.862 31.5512 52.691 -35.955 -13.2934 30.7328 -13.3214 5.6578 TIMING: 1500 CPU: 13.8227, 0.00900431/step Wall: 13.8227, 0.00900431/step, 0.246368 hours remaining, 3622.589844 MB of memory in use. ENERGY: 1500 1900.5094 10299.7500 6899.0301 92.6903 -67720.0254 -774.5017 0.0000 0.0000 22162.2266 -27140.3208 313.1856 -49302.5473 -26842.2833 309.4996 -451.5526 -408.5130 309609.3110 -25.3969 -25.4483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 17.5773 LDB: ============== END OF LOAD BALANCING =============== 17.5774 LDB: =============== DONE WITH MIGRATION ================ 17.5784 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17.9346 LDB: Largest compute 1532 load 0.038790 is 12.9% of average load 0.301051 LDB: Average compute 0.010219 is 3.4% of average load 0.301051 LDB: TIME 17.9368 LOAD: AVG 0.301051 MAX 0.340358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3628.59 MB LDB: TIME 17.939 LOAD: AVG 0.301051 MAX 0.340358 PROXIES: TOTAL 1167 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3628.59 MB LDB: TIME 17.9456 LOAD: AVG 0.301051 MAX 0.317544 PROXIES: TOTAL 1155 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3628.59 MB LDB: ============== END OF LOAD BALANCING =============== 17.9475 LDB: =============== DONE WITH MIGRATION ================ 17.9507 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, 3652.590 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.002 seconds, 3652.590 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 497.798 71.0772 -123.589 71.0772 256.219 -90.7938 -123.589 -90.7938 -241.255 GPRESSURE: 2000 535.713 153.392 -57.2362 77.0257 251.197 -161.459 -173.398 -47.0373 -196.487 PRESSAVG: 2000 -100.147 10.3503 -60.6569 10.3503 -34.4903 -0.00569201 -60.6569 -0.005692 -14.0971 GPRESSAVG: 2000 -99.4228 9.70991 -60.1622 11.713 -34.517 -1.36262 -61.1434 0.106924 -13.3031 TIMING: 2000 CPU: 18.2361, 0.00882685/step Wall: 18.2361, 0.00882685/step, 0.240286 hours remaining, 3652.589844 MB of memory in use. ENERGY: 2000 1921.7604 10486.1342 6941.5925 73.8351 -67780.3153 -488.1202 0.0000 0.0000 21946.1792 -26898.9340 310.1325 -48845.1133 -26715.5256 311.8325 170.9207 196.8077 310982.2213 -49.5780 -49.0810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.004 seconds, 3658.590 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.003 seconds, 3658.590 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -499.315 -486.662 -69.8391 -486.662 -528.708 71.3598 -69.8391 71.3598 -257.236 GPRESSURE: 2500 -426.277 -480.167 7.02166 -337.122 -515.613 41.4894 45.517 94.1022 -245.35 PRESSAVG: 2500 -71.3217 36.8366 -19.5782 36.8366 59.0412 -17.4863 -19.5782 -17.4863 -6.90429 GPRESSAVG: 2500 -71.4112 36.4097 -19.0976 37.5047 59.8204 -16.5522 -17.7969 -18.5629 -5.68103 TIMING: 2500 CPU: 22.5418, 0.00861145/step Wall: 22.5418, 0.00861145/step, 0.233227 hours remaining, 3658.589844 MB of memory in use. ENERGY: 2500 1874.3886 10393.9119 6867.8491 91.8752 -67534.1617 -844.0678 0.0000 0.0000 21806.5270 -27343.6777 308.1590 -49150.2047 -27220.8396 312.6349 -428.4194 -395.7469 309924.5114 -6.3949 -5.7573 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 0.050 seconds, 3670.590 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 -56.3587 -408.817 -103.653 -408.817 -116.757 -183.932 -103.653 -183.932 -282.991 GPRESSURE: 3000 9.7879 -371.039 -165.141 -418.687 -233.318 -54.1925 71.5567 -72.1124 -141.638 PRESSAVG: 3000 -71.8899 -20.0235 -10.9883 -20.0235 -26.8168 -26.8126 -10.9883 -26.8126 -17.2559 GPRESSAVG: 3000 -71.6129 -19.9608 -12.4737 -21.3405 -28.6907 -26.4438 -8.80926 -24.1585 -17.1796 TIMING: 3000 CPU: 26.9244, 0.00876522/step Wall: 26.9244, 0.00876522/step, 0.236174 hours remaining, 3670.589844 MB of memory in use. ENERGY: 3000 1887.2109 10602.7427 6871.6883 82.1121 -67870.0971 -621.6492 0.0000 0.0000 22037.0876 -27010.9048 311.4172 -49047.9924 -26804.0474 311.0378 -152.0353 -121.7227 310530.5016 -38.6542 -39.1611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 31.4778 LDB: ============== END OF LOAD BALANCING =============== 31.4779 LDB: =============== DONE WITH MIGRATION ================ 31.4789 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31.829 LDB: Largest compute 1634 load 0.040827 is 13.5% of average load 0.301957 LDB: Average compute 0.010247 is 3.4% of average load 0.301957 LDB: TIME 31.8314 LOAD: AVG 0.301957 MAX 0.344316 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3670.59 MB LDB: TIME 31.833 LOAD: AVG 0.301957 MAX 0.344316 PROXIES: TOTAL 1155 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3670.59 MB LDB: TIME 31.8364 LOAD: AVG 0.301957 MAX 0.31856 PROXIES: TOTAL 1153 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3670.59 MB LDB: ============== END OF LOAD BALANCING =============== 31.8393 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31.8425 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, 3694.590 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 -364.311 -62.0658 -53.062 -62.0658 95.3384 280.856 -53.062 280.856 -341.713 GPRESSURE: 3500 -184.706 -202.968 -10.6677 93.1059 -43.961 229.714 43.4455 304.784 -310.973 PRESSAVG: 3500 70.2836 -5.20416 -87.4395 -5.20416 52.9639 -31.1787 -87.4395 -31.1787 6.42962 GPRESSAVG: 3500 69.3357 -5.01451 -86.2979 -7.84418 53.0225 -31.1173 -87.6789 -32.4594 5.1459 TIMING: 3500 CPU: 31.258, 0.00866711/step Wall: 31.258, 0.00866711/step, 0.232327 hours remaining, 3694.589844 MB of memory in use. ENERGY: 3500 1922.1653 10323.7435 6927.2245 80.0705 -67716.8323 -758.9944 0.0000 0.0000 21951.1297 -27271.4933 310.2025 -49222.6230 -27098.0819 310.6805 -203.5617 -179.8801 309651.3740 43.2257 42.5014 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 0.020 seconds, 3700.590 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 227.32 -81.5208 118.888 -81.5208 -382.955 -20.2171 118.888 -20.2171 20.9633 GPRESSURE: 4000 266.519 43.4174 -160.833 -156.773 -357.383 -165.015 27.5224 -163.069 64.808 PRESSAVG: 4000 88.686 -11.3602 19.6594 -11.3602 130.301 -29.2081 19.6594 -29.2081 2.83913 GPRESSAVG: 4000 87.9895 -11.4915 18.5747 -11.8085 131.146 -28.3213 19.6307 -27.6664 1.67856 TIMING: 4000 CPU: 35.5752, 0.00863437/step Wall: 35.5752, 0.00863437/step, 0.23025 hours remaining, 3700.589844 MB of memory in use. ENERGY: 4000 1929.7187 10495.0681 6990.4481 78.6983 -67950.9633 -533.2447 0.0000 0.0000 22112.3807 -26877.8941 312.4812 -48990.2748 -26607.4501 310.9529 -44.8907 -8.6855 309498.2074 73.9422 73.6046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.005 seconds, 3712.590 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 -175.985 -36.2534 48.1818 -36.2534 454.509 -254.816 48.1818 -254.816 -1157.5 GPRESSURE: 4500 -268.415 -76.9147 -9.76771 4.55311 403.184 -105.424 161.891 -335.087 -949.257 PRESSAVG: 4500 -8.30626 -87.9695 31.9441 -87.9695 92.0034 32.7246 31.9441 32.7246 -4.09777 GPRESSAVG: 4500 -7.68172 -85.6403 31.1413 -87.1928 92.6425 31.8437 33.3036 30.6141 -4.84198 TIMING: 4500 CPU: 39.912, 0.00867364/step Wall: 39.912, 0.00867364/step, 0.230092 hours remaining, 3712.589844 MB of memory in use. ENERGY: 4500 1897.8058 10286.1168 6942.4043 90.0968 -67391.3745 -946.3837 0.0000 0.0000 22021.4223 -27099.9121 311.1958 -49121.3344 -26971.8847 312.0658 -292.9930 -271.4962 310611.5616 26.5331 26.7063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 45.3632 LDB: ============== END OF LOAD BALANCING =============== 45.3633 LDB: =============== DONE WITH MIGRATION ================ 45.3644 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45.7159 LDB: Largest compute 2924 load 0.043204 is 14.2% of average load 0.304629 LDB: Average compute 0.010277 is 3.4% of average load 0.304629 LDB: TIME 45.719 LOAD: AVG 0.304629 MAX 0.333369 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.59 MB LDB: TIME 45.7205 LOAD: AVG 0.304629 MAX 0.333369 PROXIES: TOTAL 1153 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3712.59 MB LDB: TIME 45.725 LOAD: AVG 0.304629 MAX 0.321371 PROXIES: TOTAL 1152 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3712.59 MB LDB: ============== END OF LOAD BALANCING =============== 45.727 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45.7306 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, 3718.590 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 5000 TO 310 KELVIN. PRESSURE: 5000 190.214 -337.805 -143.068 -337.805 505.903 296.214 -143.068 296.214 24.921 GPRESSURE: 5000 225.626 -239.792 -287.129 -169.609 441.301 283.737 -52.3748 253.694 168.955 PRESSAVG: 5000 59.077 -28.854 -32.2137 -28.854 96.2082 -17.1037 -32.2137 -17.1037 4.72497 GPRESSAVG: 5000 58.3804 -28.5531 -32.4331 -28.7419 95.7923 -15.7858 -32.0283 -17.4079 4.31864 TIMING: 5000 CPU: 44.2871, 0.00875019/step Wall: 44.2871, 0.00875019/step, 0.230908 hours remaining, 3718.589844 MB of memory 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 1872.2622 10417.0696 6901.6741 92.5019 -67548.5038 -653.4264 0.0000 0.0000 22077.5197 -26840.9027 311.9886 -48918.4224 -26673.5091 311.1624 240.3460 278.6276 309685.6214 53.3367 52.8304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 5500 TO 310 KELVIN. PRESSURE: 5500 -653.172 -361.917 375.103 -361.917 -431.805 83.7817 375.103 83.7817 -740.186 GPRESSURE: 5500 -529.424 -326.271 315.298 -235.183 -348.074 -68.7323 543.047 -43.2045 -809.96 PRESSAVG: 5500 -24.6278 5.49693 -28.3966 5.49693 79.2266 30.2107 -28.3966 30.2107 24.5108 GPRESSAVG: 5500 -25.554 5.7228 -28.8583 4.83733 78.7707 30.0027 -28.8746 30.5369 23.4884 TIMING: 5500 CPU: 48.8668, 0.00915945/step Wall: 48.8668, 0.00915945/step, 0.240436 hours remaining, 3718.589844 MB of memory in use. ENERGY: 5500 1898.6806 10420.5440 6952.8722 90.2263 -67585.9986 -815.4173 0.0000 0.0000 21701.6301 -27337.4626 306.6767 -49039.0927 -27238.6065 312.0447 -608.3876 -562.4861 311027.1181 26.3699 25.5683 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 170.131 -329.463 10.7755 -329.463 398.396 -300.797 10.7755 -300.797 -50.0849 GPRESSURE: 6000 287.868 -301.349 -20.4687 -294.074 424.542 -350.448 -140.896 -177.008 -34.3944 PRESSAVG: 6000 -63.6104 8.87195 21.4722 8.87195 80.8675 6.09863 21.4722 6.09863 20.4242 GPRESSAVG: 6000 -66.5125 7.12941 20.8638 14.1423 81.7089 6.18752 19.976 7.49129 19.0989 TIMING: 6000 CPU: 53.2517, 0.00876986/step Wall: 53.2517, 0.00876986/step, 0.228991 hours remaining, 3724.589844 MB of memory in use. ENERGY: 6000 1860.7184 10499.1163 6898.2679 94.9431 -68043.9622 -556.8399 0.0000 0.0000 21878.3279 -27369.4285 309.1737 -49247.7564 -27233.7949 310.4542 172.8141 226.0051 309772.9730 12.5604 11.4318 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 94.7977 76.1101 -48.774 76.1101 127.099 -27.5318 -48.774 -27.5318 -235.294 GPRESSURE: 6500 127.604 129.985 3.74094 163.753 198.504 -112.378 -80.8098 119.466 -244.262 PRESSAVG: 6500 -7.89626 36.4749 -4.62888 36.4749 106.067 10.8865 -4.62888 10.8865 11.9877 GPRESSAVG: 6500 -6.86038 33.5111 -2.91388 38.2289 106.401 8.91963 -4.70778 9.33657 11.6903 TIMING: 6500 CPU: 57.6024, 0.00870131/step Wall: 57.6024, 0.00870131/step, 0.225992 hours remaining, 3724.589844 MB of memory in use. ENERGY: 6500 1860.3928 10318.7471 6858.8650 92.0806 -67638.8952 -730.8377 0.0000 0.0000 22121.3259 -27118.3213 312.6076 -49239.6473 -26887.1803 311.1114 -4.4660 27.2819 310812.2178 36.7194 37.0771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 59.5788 LDB: ============== END OF LOAD BALANCING =============== 59.579 LDB: =============== DONE WITH MIGRATION ================ 59.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59.9273 LDB: Largest compute 2966 load 0.039522 is 13.1% of average load 0.302004 LDB: Average compute 0.010227 is 3.4% of average load 0.302004 LDB: TIME 59.9305 LOAD: AVG 0.302004 MAX 0.328943 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.59 MB LDB: TIME 59.9323 LOAD: AVG 0.302004 MAX 0.328943 PROXIES: TOTAL 1152 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3724.59 MB LDB: TIME 59.9365 LOAD: AVG 0.302004 MAX 0.318111 PROXIES: TOTAL 1149 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3724.59 MB LDB: ============== END OF LOAD BALANCING =============== 59.9393 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59.9427 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 256.3 -91.4107 146.719 -91.4107 30.6929 -94.3637 146.719 -94.3637 -467.694 GPRESSURE: 7000 88.0953 -44.9853 20.4509 145.623 177.698 -127.279 -39.844 46.0644 -394.907 PRESSAVG: 7000 -80.6288 3.35639 61.369 3.35639 88.9761 6.91711 61.369 6.91711 4.54873 GPRESSAVG: 7000 -81.2892 4.31423 62.5148 1.73614 88.7002 8.05952 57.5993 7.88858 4.06963 TIMING: 7000 CPU: 62.0417, 0.00887855/step Wall: 62.0417, 0.00887854/step, 0.229362 hours remaining, 3724.589844 MB of memory in use. ENERGY: 7000 1882.1852 10387.6284 6885.5874 78.9856 -67806.8099 -539.7267 0.0000 0.0000 22103.0726 -27009.0773 312.3497 -49112.1500 -26817.3882 311.3263 -60.2336 -43.0379 311063.9892 4.2987 3.8269 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 -161.73 248.326 -136.391 248.326 141.45 37.6077 -136.391 37.6077 -486.015 GPRESSURE: 7500 -210.442 31.7205 -236.636 79.6498 309.121 151.601 -23.2152 183.681 -670.116 PRESSAVG: 7500 40.1773 -8.07963 -32.1756 -8.07963 76.0756 -14.6815 -32.1756 -14.6815 -4.46132 GPRESSAVG: 7500 40.8696 -6.42404 -32.5057 -10.341 76.1503 -15.2375 -31.9766 -17.2829 -3.95089 TIMING: 7500 CPU: 66.3876, 0.00869199/step Wall: 66.3876, 0.00869199/step, 0.223336 hours remaining, 3724.589844 MB of memory in use. ENERGY: 7500 1893.3280 10374.6727 6869.0114 85.1526 -68005.0317 -541.7381 0.0000 0.0000 21880.8184 -27443.7867 309.2089 -49324.6051 -27433.7511 310.9891 -168.7653 -190.4790 310934.8709 37.2638 37.6897 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 212.918 90.193 -11.6547 90.193 176.222 190.61 -11.6547 190.61 -329.351 GPRESSURE: 8000 225.974 99.07 -99.1509 74.0565 178.021 127.394 293.441 281.457 -340.272 PRESSAVG: 8000 -27.5938 -6.06282 5.27948 -6.06282 90.397 -3.80238 5.27948 -3.80238 -1.25329 GPRESSAVG: 8000 -27.8433 -3.34585 4.40869 -6.59993 90.377 -2.72212 8.14593 -4.36008 -1.13396 TIMING: 8000 CPU: 70.7642, 0.00875304/step Wall: 70.7642, 0.00875304/step, 0.223689 hours remaining, 3724.589844 MB of memory in use. ENERGY: 8000 1895.5986 10348.4544 6880.9309 85.9027 -67758.2385 -669.9677 0.0000 0.0000 22156.5360 -27060.7834 313.1052 -49217.3195 -26917.6088 310.0761 19.9296 21.2413 310450.0353 20.5166 20.4666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 73.6105 LDB: ============== END OF LOAD BALANCING =============== 73.6107 LDB: =============== DONE WITH MIGRATION ================ 73.6117 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73.9525 LDB: Largest compute 2966 load 0.040020 is 13.3% of average load 0.300443 LDB: Average compute 0.010233 is 3.4% of average load 0.300443 LDB: TIME 73.9558 LOAD: AVG 0.300443 MAX 0.32604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.59 MB LDB: TIME 73.958 LOAD: AVG 0.300443 MAX 0.32604 PROXIES: TOTAL 1149 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3724.59 MB LDB: TIME 73.9616 LOAD: AVG 0.300443 MAX 0.316745 PROXIES: TOTAL 1147 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3724.59 MB LDB: ============== END OF LOAD BALANCING =============== 73.9636 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73.9667 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 -342.044 -66.2117 144.91 -66.2117 82.2262 366.144 144.91 366.144 752.879 GPRESSURE: 8500 -258.131 -95.6796 14.0097 -87.6455 16.9825 423.785 47.3267 352.366 783.394 PRESSAVG: 8500 -21.8803 -0.479368 -13.1998 -0.479368 -3.63374 -8.83287 -13.1998 -8.83287 13.5426 GPRESSAVG: 8500 -22.2459 1.02691 -12.1592 -0.442452 -2.83236 -5.76199 -15.0754 -9.97585 14.1171 TIMING: 8500 CPU: 75.0946, 0.00866086/step Wall: 75.0946, 0.00866086/step, 0.22013 hours remaining, 3724.589844 MB of memory in use. ENERGY: 8500 1869.3400 10401.2881 6926.6247 68.7440 -67546.7496 -696.3824 0.0000 0.0000 22074.3365 -26902.7988 311.9436 -48977.1353 -26705.2425 311.0125 164.3538 180.7486 311224.2593 -3.9905 -3.6537 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 455.311 -92.9358 -146.116 -92.9358 -202.102 140.631 -146.116 140.631 3.08689 GPRESSURE: 9000 339.371 -85.1502 -245.476 -176.245 -90.8112 -55.415 -92.3569 257.288 60.9593 PRESSAVG: 9000 -95.5281 -8.88336 22.4258 -8.88336 -126.1 -12.6435 22.4258 -12.6435 7.42101 GPRESSAVG: 9000 -95.6964 -9.57941 21.1924 -9.51442 -127.199 -13.3016 24.6336 -11.3358 8.63224 TIMING: 9000 CPU: 79.3953, 0.00860136/step Wall: 79.3953, 0.00860136/step, 0.217423 hours remaining, 3724.589844 MB of memory in use. ENERGY: 9000 1829.6922 10253.3897 6869.9927 79.0099 -67420.0687 -730.3534 0.0000 0.0000 21938.0787 -27180.2589 310.0181 -49118.3376 -26980.6239 311.2240 85.4317 103.1732 311191.6900 -71.4023 -71.4211 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 -311.847 167.881 72.8212 167.881 99.0036 118.842 72.8212 118.842 -518.263 GPRESSURE: 9500 -450.08 10.9812 74.6757 124.643 182.061 201.696 103.215 225.072 -419.538 PRESSAVG: 9500 10.6388 -73.6009 -5.93048 -73.6009 -3.30079 72.5501 -5.93048 72.5501 -0.790339 GPRESSAVG: 9500 10.2992 -71.4082 -5.41177 -75.3767 -2.70986 72.0888 -8.76301 73.3509 -0.481307 TIMING: 9500 CPU: 83.6963, 0.00860197/step Wall: 83.6963, 0.00860197/step, 0.216244 hours remaining, 3730.589844 MB of memory in use. ENERGY: 9500 1887.9267 10379.6400 6891.1167 75.3082 -67722.7309 -709.5123 0.0000 0.0000 22013.9258 -27184.3259 311.0899 -49198.2517 -27012.8380 309.3621 -243.7022 -229.1855 310831.7284 2.1826 2.3693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 87.3942 LDB: ============== END OF LOAD BALANCING =============== 87.3943 LDB: =============== DONE WITH MIGRATION ================ 87.3953 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87.741 LDB: Largest compute 1216 load 0.039311 is 13.0% of average load 0.302478 LDB: Average compute 0.010209 is 3.4% of average load 0.302478 LDB: TIME 87.7441 LOAD: AVG 0.302478 MAX 0.33244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.59 MB LDB: TIME 87.7467 LOAD: AVG 0.302478 MAX 0.33244 PROXIES: TOTAL 1147 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3730.59 MB LDB: TIME 87.7503 LOAD: AVG 0.302478 MAX 0.31874 PROXIES: TOTAL 1143 MAXPE 20 MAXPATCH 20 RefineTorusLB MEM: 3730.59 MB LDB: ============== END OF LOAD BALANCING =============== 87.7526 LDB: =============== DONE WITH MIGRATION ================ 87.755 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 10000 TO 310 KELVIN. PRESSURE: 10000 116.505 -43.0026 -108.219 -43.0026 -453.937 82.3276 -108.219 82.3276 -668.327 GPRESSURE: 10000 -24.011 -103.85 -227.448 34.9408 -467.255 156.128 52.6505 224.365 -524.391 PRESSAVG: 10000 23.3392 -18.3699 16.2196 -18.3699 72.225 -11.9774 16.2196 -11.9774 6.63362 GPRESSAVG: 10000 22.9941 -18.324 15.8962 -20.0417 71.8004 -9.67657 17.9458 -14.2471 5.14235 TIMING: 10000 CPU: 88.1199, 0.00884727/step Wall: 88.1199, 0.00884727/step, 0.221182 hours remaining, 3742.589844 MB of memory 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 1897.0117 10381.0088 6976.8375 72.9855 -67782.6314 -717.7721 0.0000 0.0000 21858.4942 -27314.0659 308.8934 -49172.5601 -27147.0811 310.4936 -335.2532 -338.5523 310676.2038 34.0660 33.3123 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 134.339 -203.608 -19.5449 -203.608 -197.421 219.471 -19.5449 219.471 -220.983 GPRESSURE: 10500 229.233 -165.355 -201.002 -149.97 -234.195 255.303 37.2149 200.097 -171.956 PRESSAVG: 10500 37.2101 -12.0328 -15.771 -12.0328 -16.2037 43.8284 -15.771 43.8284 -10.4561 GPRESSAVG: 10500 37.6866 -11.9019 -17.3527 -12.1003 -17.141 42.7756 -11.6421 44.0437 -10.6718 TIMING: 10500 CPU: 92.4573, 0.00867489/step Wall: 92.4573, 0.00867489/step, 0.215667 hours remaining, 3742.589844 MB of memory in use. ENERGY: 10500 1803.8290 10413.2751 6963.8596 85.2379 -67754.6693 -567.5769 0.0000 0.0000 22056.8688 -26999.1758 311.6968 -49056.0446 -26787.0214 310.1965 -94.6883 -58.9725 311428.4241 3.5168 3.2913 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 -129.352 78.4922 27.6371 78.4922 -77.1127 350.307 27.6371 350.307 -137.187 GPRESSURE: 11000 -131.817 107.141 160.825 236.207 13.4516 416.444 150.831 418.932 -146.033 PRESSAVG: 11000 -3.8032 28.9777 2.99831 28.9777 90.8057 56.7417 2.99831 56.7417 -2.62365 GPRESSAVG: 11000 -5.01417 29.7018 3.99465 30.2343 89.4755 58.82 5.34503 55.4921 -2.72605 TIMING: 11000 CPU: 97.0307, 0.00914669/step Wall: 97.0307, 0.00914669/step, 0.226126 hours remaining, 3742.589844 MB of memory in use. ENERGY: 11000 1884.9180 10395.6176 6929.8424 77.4132 -67733.9928 -701.5387 0.0000 0.0000 21925.1917 -27222.5485 309.8360 -49147.7402 -27029.7980 310.7692 -114.5504 -88.1329 310544.5241 28.1263 27.2451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 101.597 LDB: ============== END OF LOAD BALANCING =============== 101.597 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101.599 LDB: ============= START OF LOAD BALANCING ============== 101.95 LDB: Largest compute 167 load 0.039110 is 12.9% of average load 0.302873 LDB: Average compute 0.010221 is 3.4% of average load 0.302873 LDB: TIME 101.953 LOAD: AVG 0.302873 MAX 0.332108 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.59 MB LDB: TIME 101.955 LOAD: AVG 0.302873 MAX 0.332108 PROXIES: TOTAL 1143 MAXPE 20 MAXPATCH 20 RefineTorusLB MEM: 3742.59 MB LDB: TIME 101.958 LOAD: AVG 0.302873 MAX 0.319499 PROXIES: TOTAL 1141 MAXPE 20 MAXPATCH 20 RefineTorusLB MEM: 3742.59 MB LDB: ============== END OF LOAD BALANCING =============== 101.96 LDB: =============== DONE WITH MIGRATION ================ 101.963 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 -275.308 -149.357 -320.845 -149.357 482.73 -325.657 -320.845 -325.657 691.676 GPRESSURE: 11500 -81.3409 -182.984 -280.846 104.015 573.263 -210.193 -270.146 -234.821 497.121 PRESSAVG: 11500 135.228 -35.9813 3.71673 -35.9813 64.3686 55.3629 3.71673 55.3629 -16.842 GPRESSAVG: 11500 135.677 -35.7104 3.99928 -37.672 64.9057 55.0107 4.07124 57.719 -18.8518 TIMING: 11500 CPU: 101.38, 0.00869945/step Wall: 101.38, 0.00869945/step, 0.213861 hours remaining, 3748.589844 MB of memory in use. ENERGY: 11500 1896.9145 10430.3575 6887.3221 77.3850 -67855.8495 -504.7872 0.0000 0.0000 21945.6690 -27122.9886 310.1253 -49068.6576 -26944.7668 309.8341 299.6996 329.6813 310981.1048 60.9181 60.5769 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 555.442 67.2789 -329.302 67.2789 -681.172 20.2251 -329.302 20.2251 378.257 GPRESSURE: 12000 351.03 213.679 -358.509 -137.904 -449.173 75.0009 -164.434 -114.202 356.774 PRESSAVG: 12000 -49.5645 40.3025 -49.5237 40.3025 -60.6065 50.4096 -49.5237 50.4096 9.60917 GPRESSAVG: 12000 -50.7313 40.5268 -49.9919 40.5259 -61.4969 49.3832 -48.9453 48.4493 8.69082 TIMING: 12000 CPU: 105.67, 0.00858009/step Wall: 105.67, 0.00858009/step, 0.209736 hours remaining, 3754.589844 MB of memory in use. ENERGY: 12000 1883.3825 10332.7882 6985.2149 78.1977 -67652.8068 -684.3273 0.0000 0.0000 21995.5020 -27062.0487 310.8295 -49057.5507 -26976.8673 311.5109 84.1757 86.2104 311151.7780 -33.5206 -34.5125 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 -330.416 322.852 -303.203 322.852 -213.409 -142.196 -303.203 -142.196 247.746 GPRESSURE: 12500 -344.3 226.006 -314.555 423.926 -53.0613 -42.2931 -306.695 -200.739 -15.5848 PRESSAVG: 12500 -99.6007 -19.708 -82.3228 -19.708 -34.9704 20.7932 -82.3228 20.7932 13.4087 GPRESSAVG: 12500 -98.0569 -20.1292 -82.3904 -19.1174 -34.0059 20.8575 -82.0795 21.3476 12.3074 TIMING: 12500 CPU: 109.978, 0.00861419/step Wall: 109.978, 0.00861419/step, 0.209373 hours remaining, 3760.589844 MB of memory in use. ENERGY: 12500 1843.7832 10447.1708 6893.3217 91.7726 -67563.6379 -618.6042 0.0000 0.0000 21906.4426 -26999.7512 309.5710 -48906.1938 -26869.9004 311.3767 -98.6931 -137.6488 311868.5123 -40.3875 -39.9185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 115.444 LDB: ============== END OF LOAD BALANCING =============== 115.444 LDB: =============== DONE WITH MIGRATION ================ 115.445 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 115.793 LDB: Largest compute 2895 load 0.038276 is 12.7% of average load 0.300642 LDB: Average compute 0.010227 is 3.4% of average load 0.300642 LDB: TIME 115.796 LOAD: AVG 0.300642 MAX 0.328818 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.59 MB LDB: TIME 115.798 LOAD: AVG 0.300642 MAX 0.328818 PROXIES: TOTAL 1141 MAXPE 20 MAXPATCH 20 RefineTorusLB MEM: 3760.59 MB LDB: TIME 115.804 LOAD: AVG 0.300642 MAX 0.317188 PROXIES: TOTAL 1139 MAXPE 20 MAXPATCH 20 RefineTorusLB MEM: 3760.59 MB LDB: ============== END OF LOAD BALANCING =============== 115.806 LDB: =============== DONE WITH MIGRATION ================ 115.808 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 426.868 315.006 -150.559 315.006 27.8866 55.9075 -150.559 55.9075 380.738 GPRESSURE: 13000 434.398 331.82 -127.387 288.927 145.617 2.35438 -135.351 218.794 279.938 PRESSAVG: 13000 -32.6643 -62.877 -29.0019 -62.877 4.96212 65.3315 -29.0019 65.3315 -13.2499 GPRESSAVG: 13000 -33.3923 -62.5078 -27.6757 -64.2041 4.17018 65.9882 -29.6273 66.5584 -11.8853 TIMING: 13000 CPU: 114.36, 0.00876452/step Wall: 114.36, 0.00876452/step, 0.211809 hours remaining, 3766.718750 MB of memory in use. ENERGY: 13000 1864.0373 10339.3248 6895.2896 81.6862 -67768.7572 -502.6298 0.0000 0.0000 21927.5315 -27163.5176 309.8690 -49091.0491 -26965.3040 309.8305 278.4974 286.6509 311281.4216 -13.6507 -13.7025 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 198.024 -131.998 170.719 -131.998 -131.677 -7.3341 170.719 -7.3341 712.406 GPRESSURE: 13500 290.007 -128.454 250.931 -113.247 -101.422 -42.6485 30.8991 146.828 722.668 PRESSAVG: 13500 -100.375 -46.6204 -26.9963 -46.6204 -51.6244 85.3964 -26.9963 85.3964 -9.82618 GPRESSAVG: 13500 -103.217 -46.4171 -25.7082 -45.3632 -52.1284 83.8636 -26.1406 86.1642 -7.83061 TIMING: 13500 CPU: 118.66, 0.0085994/step Wall: 118.66, 0.0085994/step, 0.206625 hours remaining, 3766.718750 MB of memory in use. ENERGY: 13500 1864.6584 10331.6834 6897.3679 65.7352 -68103.8500 -368.8524 0.0000 0.0000 21896.9074 -27416.3501 309.4363 -49313.2575 -27239.0230 309.5286 259.5843 303.7509 310671.0754 -53.9417 -54.3920 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 125.521 15.0097 175.176 15.0097 -149.823 -25.8557 175.176 -25.8557 -282.618 GPRESSURE: 14000 78.3631 -91.3423 248.461 76.4101 -75.8336 207.305 33.3124 140.714 -179.634 PRESSAVG: 14000 7.78943 -62.7489 21.301 -62.7489 63.4362 41.4813 21.301 41.4813 16.8378 GPRESSAVG: 14000 6.58574 -61.3499 21.3148 -63.2744 64.2841 43.1979 22.3252 40.0376 17.5377 TIMING: 14000 CPU: 123.078, 0.00883676/step Wall: 123.078, 0.00883676/step, 0.2111 hours remaining, 3766.718750 MB of memory in use. ENERGY: 14000 1878.5516 10257.4058 6908.7353 92.5955 -67591.4962 -710.8412 0.0000 0.0000 22001.5768 -27163.4724 310.9154 -49165.0492 -27013.3893 311.2496 -102.3065 -59.0349 311200.6083 29.3545 29.4692 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 570.347 198.424 -590.349 198.424 -653.839 -221.876 -590.349 -221.876 -759.835 GPRESSURE: 14500 445.393 240.403 -604.258 162.157 -543.781 -221.538 -647.197 -36.8742 -736.04 PRESSAVG: 14500 -114.622 -34.2938 -19.3767 -34.2938 -25.9892 92.7967 -19.3767 92.7967 -8.49677 GPRESSAVG: 14500 -116.564 -31.9821 -16.9418 -32.0132 -26.2594 93.6436 -18.9745 93.9194 -8.12801 TIMING: 14500 CPU: 127.494, 0.00883243/step Wall: 127.494, 0.00883243/step, 0.20977 hours remaining, 3766.718750 MB of memory in use. ENERGY: 14500 1899.8335 10385.1732 6895.9019 87.1730 -67613.7792 -817.8403 0.0000 0.0000 22054.7696 -27108.7683 311.6671 -49163.5379 -26944.1783 311.1987 -281.1090 -278.1430 311766.5242 -49.7026 -50.3172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 129.469 LDB: ============== END OF LOAD BALANCING =============== 129.47 LDB: =============== DONE WITH MIGRATION ================ 129.471 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 129.82 LDB: Largest compute 3233 load 0.038601 is 12.8% of average load 0.302390 LDB: Average compute 0.010255 is 3.4% of average load 0.302390 LDB: TIME 129.823 LOAD: AVG 0.30239 MAX 0.330094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.72 MB LDB: TIME 129.826 LOAD: AVG 0.30239 MAX 0.330094 PROXIES: TOTAL 1139 MAXPE 20 MAXPATCH 20 RefineTorusLB MEM: 3766.72 MB LDB: TIME 129.83 LOAD: AVG 0.30239 MAX 0.318915 PROXIES: TOTAL 1137 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3766.72 MB LDB: ============== END OF LOAD BALANCING =============== 129.832 LDB: =============== DONE WITH MIGRATION ================ 129.835 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 -345.444 143.316 -187.089 143.316 21.6405 -243.43 -187.089 -243.43 -524.818 GPRESSURE: 15000 -287.42 122.82 -205.034 72.5044 126.25 -191.459 -158.746 -340.842 -618.997 PRESSAVG: 15000 -93.5918 11.5522 -1.80933 11.5522 -63.0996 -7.60429 -1.80933 -7.60429 14.1003 GPRESSAVG: 15000 -90.7353 13.5546 -1.82243 10.686 -63.0218 -5.07879 -2.75505 -8.39747 14.4969 TIMING: 15000 CPU: 131.847, 0.00870484/step Wall: 131.847, 0.00870484/step, 0.205531 hours remaining, 3766.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15000 1894.8003 10441.6231 6862.6371 90.5187 -67493.0674 -810.6767 0.0000 0.0000 22061.0629 -26953.1020 311.7560 -49014.1649 -26701.3372 311.1314 -282.8737 -260.0557 311284.5698 -47.5304 -46.4200 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 652.289 474.323 193.644 474.323 -214.068 130.293 193.644 130.293 728.683 GPRESSURE: 15500 694.564 187.127 200.567 395.438 -161.656 181.531 375.303 -70.9319 724.321 PRESSAVG: 15500 -23.4742 0.0811982 8.61784 0.0811981 -61.6348 -11.177 8.61784 -11.177 -4.16285 GPRESSAVG: 15500 -25.3269 0.389533 7.63523 0.90877 -60.47 -11.4698 7.06367 -13.5485 -3.41592 TIMING: 15500 CPU: 136.152, 0.00861028/step Wall: 136.152, 0.00861028/step, 0.202102 hours remaining, 3766.718750 MB of memory in use. ENERGY: 15500 1906.0902 10359.0159 6935.9019 78.5886 -67643.4229 -614.6699 0.0000 0.0000 21820.4552 -27158.0409 308.3559 -48978.4961 -26952.6602 311.2365 388.9682 419.0765 311049.7989 -29.7573 -29.7376 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 -211.962 -53.3736 265.26 -53.3736 -53.6146 13.9367 265.26 13.9367 16.455 GPRESSURE: 16000 -104.165 -227.875 76.0854 -80.3717 -109.688 -20.0575 312.137 152.162 88.7267 PRESSAVG: 16000 -70.819 -10.8691 -4.93788 -10.8691 -75.7212 52.7018 -4.93788 52.7018 -11.3806 GPRESSAVG: 16000 -70.3287 -12.7667 -5.33801 -10.6428 -76.5286 51.5269 -5.00777 55.1033 -10.4049 TIMING: 16000 CPU: 140.476, 0.00864808/step Wall: 140.476, 0.00864808/step, 0.201788 hours remaining, 3766.718750 MB of memory in use. ENERGY: 16000 1913.3549 10234.1339 6913.5142 89.6609 -67690.6490 -643.0751 0.0000 0.0000 21989.7990 -27193.2612 310.7490 -49183.0602 -26978.1586 310.3631 -83.0406 -41.7088 311252.1574 -52.6403 -52.4207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 143.305 LDB: ============== END OF LOAD BALANCING =============== 143.305 LDB: =============== DONE WITH MIGRATION ================ 143.306 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 143.65 LDB: Largest compute 103 load 0.039992 is 13.3% of average load 0.299977 LDB: Average compute 0.010232 is 3.4% of average load 0.299977 LDB: TIME 143.652 LOAD: AVG 0.299977 MAX 0.33338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.72 MB LDB: TIME 143.655 LOAD: AVG 0.299977 MAX 0.33338 PROXIES: TOTAL 1137 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3766.72 MB LDB: TIME 143.658 LOAD: AVG 0.299977 MAX 0.316314 PROXIES: TOTAL 1135 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3766.72 MB LDB: ============== END OF LOAD BALANCING =============== 143.661 LDB: =============== DONE WITH MIGRATION ================ 143.663 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 -130.831 -3.34952 -676.908 -3.34952 -26.5687 -378.809 -676.908 -378.809 460.369 GPRESSURE: 16500 -241.065 -2.22075 -607.581 -143.68 114.548 -222.093 -500.754 -585.984 418.178 PRESSAVG: 16500 -79.5132 -3.49329 -45.7198 -3.49329 -134.287 24.6441 -45.7198 24.6441 -9.13417 GPRESSAVG: 16500 -78.2446 -3.30556 -44.6889 -2.63334 -134.194 24.7763 -44.3769 25.2226 -10.5261 TIMING: 16500 CPU: 144.783, 0.00861548/step Wall: 144.783, 0.00861548/step, 0.199831 hours remaining, 3766.718750 MB of memory in use. ENERGY: 16500 1874.6771 10326.1457 6865.5737 84.7078 -67625.2481 -689.6673 0.0000 0.0000 21820.5749 -27343.2361 308.3576 -49163.8110 -27278.5733 310.4582 100.9896 97.2208 311854.9410 -74.3114 -74.3214 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 -466.78 -63.3387 -622.128 -63.3387 -284.341 -234.806 -622.128 -234.806 -18.2143 GPRESSURE: 17000 -436.782 -30.5399 -589.767 -144.719 -174.425 -145.868 -534.951 -270.045 -45.0686 PRESSAVG: 17000 -52.4758 40.9456 10.4505 40.9456 72.3961 5.60344 10.4505 5.60344 6.66222 GPRESSAVG: 17000 -54.5442 42.1397 10.4326 39.5638 72.9736 6.02499 11.5695 4.57349 6.56051 TIMING: 17000 CPU: 149.092, 0.0086166/step Wall: 149.092, 0.0086166/step, 0.19866 hours remaining, 3766.718750 MB of memory in use. ENERGY: 17000 1886.5980 10304.7771 6882.1251 93.6507 -67373.6791 -654.4709 0.0000 0.0000 21959.2568 -26901.7424 310.3173 -48860.9992 -26678.6501 310.3219 -256.4450 -218.7585 311323.0768 8.8608 8.3300 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 426.083 -225.247 -480.778 -225.247 -803.125 12.1032 -480.778 12.1032 -143.12 GPRESSURE: 17500 210.6 -334.161 -552.013 -235.816 -518.069 12.3923 -313.032 -181.831 -142.208 PRESSAVG: 17500 -23.0988 -59.1675 -76.1032 -59.1675 95.49 65.0515 -76.1032 65.0515 1.79548 GPRESSAVG: 17500 -23.2242 -57.6476 -75.9152 -61.5875 95.939 63.5034 -76.5945 65.3174 2.69192 TIMING: 17500 CPU: 153.442, 0.00870075/step Wall: 153.442, 0.00870075/step, 0.199392 hours remaining, 3772.718750 MB of memory in use. ENERGY: 17500 1870.3679 10330.6561 6907.3296 79.1838 -67583.4666 -762.7587 0.0000 0.0000 22039.0422 -27119.6457 311.4448 -49158.6879 -27011.7773 311.3440 -173.3873 -149.8922 310867.1154 24.7289 25.1356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 157.137 LDB: ============== END OF LOAD BALANCING =============== 157.138 LDB: =============== DONE WITH MIGRATION ================ 157.139 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 157.483 LDB: Largest compute 3233 load 0.040516 is 13.4% of average load 0.301292 LDB: Average compute 0.010222 is 3.4% of average load 0.301292 LDB: TIME 157.486 LOAD: AVG 0.301292 MAX 0.328115 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.72 MB LDB: TIME 157.488 LOAD: AVG 0.301292 MAX 0.328115 PROXIES: TOTAL 1135 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3772.72 MB LDB: TIME 157.491 LOAD: AVG 0.301292 MAX 0.317752 PROXIES: TOTAL 1135 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3772.72 MB LDB: ============== END OF LOAD BALANCING =============== 157.494 LDB: =============== DONE WITH MIGRATION ================ 157.495 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 -187.909 -255.645 -234.035 -255.645 -146.846 239.046 -234.035 239.046 -733.162 GPRESSURE: 18000 -217.038 -85.2137 -377.782 -271.562 -114.622 287.605 -324.71 129.397 -699.489 PRESSAVG: 18000 62.5834 -50.5024 -18.5201 -50.5024 80.385 36.8759 -18.5201 36.8759 2.16391 GPRESSAVG: 18000 61.9019 -50.6384 -19.8494 -50.3159 80.0724 37.8676 -18.8335 36.0358 1.66982 TIMING: 18000 CPU: 157.874, 0.00886317/step Wall: 157.874, 0.00886317/step, 0.201883 hours remaining, 3772.718750 MB of memory in use. ENERGY: 18000 1817.5727 10548.0625 6921.7975 83.3229 -67721.9340 -805.0983 0.0000 0.0000 21877.9502 -27278.3266 309.1684 -49156.2768 -27153.0990 310.0761 -355.9727 -343.7165 311492.4566 48.3774 47.8814 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 -588.247 -132.912 210.589 -132.912 337.003 -133.972 210.589 -133.972 -399.358 GPRESSURE: 18500 -546.616 -163.819 175.705 -258.886 227.998 -82.4994 310.587 -167.982 -318.677 PRESSAVG: 18500 -171.497 -56.6667 24.4951 -56.6667 12.623 20.202 24.4951 20.202 -3.67146 GPRESSAVG: 18500 -173.021 -53.4909 24.3899 -57.4756 13.0666 19.941 21.6065 18.7408 -3.86479 TIMING: 18500 CPU: 162.176, 0.00860423/step Wall: 162.176, 0.00860423/step, 0.19479 hours remaining, 3772.718750 MB of memory in use. ENERGY: 18500 1870.9947 10464.4773 6843.5555 81.7438 -67683.5996 -779.9163 0.0000 0.0000 22003.7250 -27199.0197 310.9457 -49202.7446 -26984.5917 309.4353 -216.8676 -212.4316 312568.1268 -54.1819 -54.6062 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 -143.177 -51.2531 -286.262 -51.2531 286.386 -60.1232 -286.262 -60.1232 210.259 GPRESSURE: 19000 -197.397 -259.663 -315.183 45.1508 315.679 -22.6054 -208.897 45.7853 288.656 PRESSAVG: 19000 -114.328 14.5433 30.5 14.5433 -85.4503 -8.10798 30.5 -8.10798 -3.93455 GPRESSAVG: 19000 -114.65 13.9119 29.8679 15.9003 -86.0809 -8.5671 29.8632 -7.63414 0.0132776 TIMING: 19000 CPU: 166.52, 0.00868848/step Wall: 166.52, 0.00868848/step, 0.195491 hours remaining, 3772.718750 MB of memory in use. ENERGY: 19000 1860.1560 10328.0258 6877.4787 76.0133 -67638.4120 -586.7683 0.0000 0.0000 22072.8941 -27010.6124 311.9232 -49083.5066 -26769.9152 310.7234 117.8230 135.6458 311122.9826 -67.9042 -66.9060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 171.101 LDB: ============== END OF LOAD BALANCING =============== 171.101 LDB: =============== DONE WITH MIGRATION ================ 171.102 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 171.443 LDB: Largest compute 3297 load 0.037808 is 12.6% of average load 0.299640 LDB: Average compute 0.010228 is 3.4% of average load 0.299640 LDB: TIME 171.446 LOAD: AVG 0.29964 MAX 0.327662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.72 MB LDB: TIME 171.448 LOAD: AVG 0.29964 MAX 0.327662 PROXIES: TOTAL 1135 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3772.72 MB LDB: TIME 171.451 LOAD: AVG 0.29964 MAX 0.316001 PROXIES: TOTAL 1134 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3772.72 MB LDB: ============== END OF LOAD BALANCING =============== 171.454 LDB: =============== DONE WITH MIGRATION ================ 171.456 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 179.162 -82.3065 352.166 -82.3065 225.398 -167.091 352.166 -167.091 319.899 GPRESSURE: 19500 95.0009 23.2115 486.607 -174.399 378.424 -146.699 276.398 -164.354 329.051 PRESSAVG: 19500 70.1579 53.411 39.8496 53.411 26.6147 48.2756 39.8496 48.2756 -16.7152 GPRESSAVG: 19500 70.5684 53.5195 40.623 53.5851 24.3459 48.9109 39.1844 45.1371 -17.0575 TIMING: 19500 CPU: 170.984, 0.00892869/step Wall: 170.984, 0.00892869/step, 0.199655 hours remaining, 3772.718750 MB of memory in use. ENERGY: 19500 1867.1376 10352.7130 6919.9287 81.0558 -67788.0874 -499.4752 0.0000 0.0000 21903.5185 -27163.2092 309.5297 -49066.7276 -27071.6938 312.1002 241.4861 267.4919 311294.9286 26.6858 25.9523 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 532.561 -114.041 101.124 -114.041 -115.9 -67.2761 101.124 -67.2761 -208.529 GPRESSURE: 20000 391.693 -56.7818 171.23 -237.965 -13.8145 55.3928 141.13 -129.901 -148.313 PRESSAVG: 20000 -17.3586 69.6457 11.8779 69.6457 -44.4313 -28.7466 11.8779 -28.7466 7.93069 GPRESSAVG: 20000 -17.48 70.8786 12.2957 69.774 -42.9702 -29.2666 11.872 -30.4845 9.43071 TIMING: 20000 CPU: 175.308, 0.00864777/step Wall: 175.308, 0.00864777/step, 0.192173 hours remaining, 3772.718750 MB of memory 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 1913.9646 10331.2205 6876.8379 78.8257 -68108.7480 -423.9923 0.0000 0.0000 21949.6273 -27382.2644 310.1813 -49331.8917 -27268.3691 310.9560 69.3774 76.5217 311652.0165 -17.9531 -17.0065 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 62.7084 -216.051 30.6656 -216.051 -208.861 -92.3944 30.6656 -92.3944 612.797 GPRESSURE: 20500 -93.9458 -228.123 -57.6143 -203.894 18.2208 -29.6053 -26.0423 24.2206 562.757 PRESSAVG: 20500 -18.0052 49.4749 55.2203 49.4749 -19.0208 36.0949 55.2203 36.0949 7.54196 GPRESSAVG: 20500 -17.0757 48.239 52.1759 50.0642 -20.2854 36.9685 57.3574 35.3652 6.87726 TIMING: 20500 CPU: 179.695, 0.00877282/step Wall: 179.695, 0.00877282/step, 0.193733 hours remaining, 3772.718750 MB of memory in use. ENERGY: 20500 1785.2852 10346.5278 6846.4877 94.6440 -67839.6120 -599.3788 0.0000 0.0000 22076.7746 -27289.2715 311.9780 -49366.0461 -27125.3076 309.8057 155.5480 162.3442 311891.8642 -9.8280 -10.1613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 185.115 LDB: ============== END OF LOAD BALANCING =============== 185.115 LDB: =============== DONE WITH MIGRATION ================ 185.116 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 185.458 LDB: Largest compute 2924 load 0.039422 is 13.2% of average load 0.299364 LDB: Average compute 0.010205 is 3.4% of average load 0.299364 LDB: TIME 185.46 LOAD: AVG 0.299364 MAX 0.328803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.72 MB LDB: TIME 185.463 LOAD: AVG 0.299364 MAX 0.328803 PROXIES: TOTAL 1134 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3772.72 MB LDB: TIME 185.466 LOAD: AVG 0.299364 MAX 0.315203 PROXIES: TOTAL 1133 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3772.72 MB LDB: ============== END OF LOAD BALANCING =============== 185.469 LDB: =============== DONE WITH MIGRATION ================ 185.472 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 -280.465 -0.241989 -258.344 -0.241989 -848.241 -10.755 -258.344 -10.755 -597.449 GPRESSURE: 21000 -270.698 20.8073 -314.416 267.064 -794.877 -59.3277 -331.775 -90.5902 -594.53 PRESSAVG: 21000 -68.7865 -46.3292 -77.5172 -46.3292 -25.0224 31.4821 -77.5172 31.4821 -3.41866 GPRESSAVG: 21000 -68.2199 -46.5826 -79.7421 -45.6444 -26.0855 32.1602 -77.7969 32.2441 -1.7038 TIMING: 21000 CPU: 184.142, 0.00889546/step Wall: 184.142, 0.00889546/step, 0.195206 hours remaining, 3772.718750 MB of memory in use. ENERGY: 21000 1912.8533 10437.8235 6928.6016 83.6671 -67730.2893 -659.6848 0.0000 0.0000 22012.3191 -27014.7096 311.0672 -49027.0286 -26813.8740 310.8334 -575.3850 -553.3684 312186.6187 -32.4092 -32.0031 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 -702.433 174.993 -454.049 174.993 -110.396 250.058 -454.049 250.058 -385.594 GPRESSURE: 21500 -517.95 141.17 -325.067 171.569 12.0222 294.745 -522.864 330.207 -569.974 PRESSAVG: 21500 -67.406 -42.4474 -55.4014 -42.4474 -22.0344 120.405 -55.4014 120.405 -16.686 GPRESSAVG: 21500 -67.3788 -42.748 -54.8678 -40.2322 -22.6928 120.228 -58.3544 121.12 -15.2371 TIMING: 21500 CPU: 188.464, 0.0086426/step Wall: 188.464, 0.0086426/step, 0.188457 hours remaining, 3772.718750 MB of memory in use. ENERGY: 21500 1897.0373 10278.0791 6863.4552 84.1752 -67753.3164 -621.9831 0.0000 0.0000 21979.1202 -27273.4324 310.5980 -49252.5526 -27091.3991 311.3237 -399.4743 -358.6339 311582.8726 -35.3755 -35.1029 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 -82.6444 -197.378 401.713 -197.378 5.71725 37.4207 401.713 37.4207 383.079 GPRESSURE: 22000 -99.3358 43.2083 357.055 -1.44423 16.6267 -21.2241 485.467 -118.198 496.162 PRESSAVG: 22000 26.6755 -35.4071 -17.0536 -35.4071 59.0492 86.5495 -17.0536 86.5495 -21.5038 GPRESSAVG: 22000 27.6614 -36.4546 -16.1154 -34.3765 59.0257 86.9424 -18.5057 85.1388 -21.4415 TIMING: 22000 CPU: 192.834, 0.00874147/step Wall: 192.834, 0.00874147/step, 0.189398 hours remaining, 3772.718750 MB of memory in use. ENERGY: 22000 1887.7040 10450.7668 6892.2088 92.2303 -67835.9563 -515.5709 0.0000 0.0000 22072.3576 -26956.2596 311.9156 -49028.6172 -26658.0929 311.0204 102.0506 137.8175 310760.4679 21.4070 21.7486 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 -12.5978 212.899 70.5354 212.899 -232.127 251.456 70.5354 251.456 445.776 GPRESSURE: 22500 30.059 111.918 19.7403 137.543 -84.4803 314.516 146.487 156.361 254.448 PRESSAVG: 22500 30.018 -4.21537 -28.8499 -4.21537 83.7641 29.1218 -28.8499 29.1218 -1.91986 GPRESSAVG: 22500 31.0246 -5.87499 -29.3083 -5.55863 83.7614 28.5771 -25.6902 30.2321 -1.3544 TIMING: 22500 CPU: 197.222, 0.0087746/step Wall: 197.222, 0.0087746/step, 0.188898 hours remaining, 3772.718750 MB of memory in use. ENERGY: 22500 1838.9894 10405.1699 6889.2972 82.6902 -67814.3129 -525.0887 0.0000 0.0000 21806.4635 -27316.7914 308.1581 -49123.2549 -27269.3205 311.7660 67.0171 66.6754 310950.6036 37.2874 37.8105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 199.202 LDB: ============== END OF LOAD BALANCING =============== 199.202 LDB: =============== DONE WITH MIGRATION ================ 199.203 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 199.551 LDB: Largest compute 2924 load 0.040360 is 13.4% of average load 0.302183 LDB: Average compute 0.010247 is 3.4% of average load 0.302183 LDB: TIME 199.554 LOAD: AVG 0.302183 MAX 0.329364 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.72 MB LDB: TIME 199.556 LOAD: AVG 0.302183 MAX 0.329364 PROXIES: TOTAL 1133 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3772.72 MB LDB: TIME 199.558 LOAD: AVG 0.302183 MAX 0.318595 PROXIES: TOTAL 1132 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3772.72 MB LDB: ============== END OF LOAD BALANCING =============== 199.56 LDB: =============== DONE WITH MIGRATION ================ 199.563 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 -836.211 328.947 -142.814 328.947 -236.905 187.954 -142.814 187.954 181.683 GPRESSURE: 23000 -782.502 347.565 -173.953 357.242 -265.546 146.285 -109.722 144.162 259.975 PRESSAVG: 23000 -41.226 39.3684 -37.9708 39.3684 -5.33696 65.7099 -37.9708 65.7099 8.3879 GPRESSAVG: 23000 -39.9672 41.3675 -34.736 40.168 -6.07323 66.0734 -41.2519 63.6543 8.65991 TIMING: 23000 CPU: 201.524, 0.0086042/step Wall: 201.524, 0.0086042/step, 0.184034 hours remaining, 3772.718750 MB of memory in use. ENERGY: 23000 1867.8513 10307.2054 6886.9266 84.2709 -67760.2033 -739.9450 0.0000 0.0000 21912.1783 -27441.7158 309.6521 -49353.8941 -27245.3014 309.7447 -297.1441 -262.6909 310345.7884 -12.7250 -12.4602 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 95.3931 -368.02 -68.0878 -368.02 41.7696 143.611 -68.0878 143.611 -187.156 GPRESSURE: 23500 -5.8334 -290.364 3.79768 -280.467 3.50822 57.8997 -54.4958 169.087 -102.048 PRESSAVG: 23500 -83.9532 -32.1129 -22.2041 -32.1129 -66.083 57.4184 -22.2041 57.4184 9.21494 GPRESSAVG: 23500 -83.1264 -33.5523 -21.9651 -29.2338 -66.5021 57.2876 -23.2315 58.2197 10.6813 TIMING: 23500 CPU: 205.987, 0.00892707/step Wall: 205.987, 0.00892707/step, 0.1897 hours remaining, 3772.718750 MB of memory in use. ENERGY: 23500 1849.3864 10324.4928 6825.7487 79.9347 -67576.3267 -822.8200 0.0000 0.0000 21831.0602 -27488.5240 308.5057 -49319.5842 -27337.6146 308.4789 -16.6646 -34.7912 311679.7315 -46.9404 -46.3157 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 -79.8243 -25.3069 -84.6736 -25.3069 -80.3094 84.9679 -84.6736 84.9679 -770.417 GPRESSURE: 24000 -134.108 -48.0345 -143.479 58.9403 -82.3073 152.171 55.8024 93.0381 -635.532 PRESSAVG: 24000 -39.7487 44.8272 -35.4374 44.8272 32.1699 13.5659 -35.4374 13.5659 8.69106 GPRESSAVG: 24000 -40.0846 43.462 -35.9255 47.3576 34.2297 15.9672 -33.6987 13.8365 6.9674 TIMING: 24000 CPU: 210.28, 0.00858463/step Wall: 210.28, 0.00858463/step, 0.181231 hours remaining, 3772.718750 MB of memory in use. ENERGY: 24000 1924.1882 10294.7245 6854.0313 67.2374 -67762.2985 -735.0228 0.0000 0.0000 21820.8939 -27536.2461 308.3621 -49357.1400 -27299.1817 309.0167 -310.1836 -283.9824 311330.9278 0.3707 0.3708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 213.117 LDB: ============== END OF LOAD BALANCING =============== 213.117 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 213.119 LDB: ============= START OF LOAD BALANCING ============== 213.461 LDB: Largest compute 105 load 0.038426 is 12.7% of average load 0.302203 LDB: Average compute 0.010239 is 3.4% of average load 0.302203 LDB: TIME 213.464 LOAD: AVG 0.302203 MAX 0.331961 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.72 MB LDB: TIME 213.466 LOAD: AVG 0.302203 MAX 0.331961 PROXIES: TOTAL 1132 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3772.72 MB LDB: TIME 213.47 LOAD: AVG 0.302203 MAX 0.318629 PROXIES: TOTAL 1130 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3772.72 MB LDB: ============== END OF LOAD BALANCING =============== 213.473 LDB: =============== DONE WITH MIGRATION ================ 213.475 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 24500 TO 310 KELVIN. PRESSURE: 24500 -368.719 157.407 103.016 157.407 448.306 -214.894 103.016 -214.894 -189.248 GPRESSURE: 24500 -167.861 48.9669 120.444 263.62 405.745 -133.996 136.007 74.6723 -258.272 PRESSAVG: 24500 -26.0977 53.7915 22.066 53.7915 -102.673 71.9701 22.066 71.9701 3.84494 GPRESSAVG: 24500 -25.3678 54.4521 24.2415 53.8673 -102.731 71.1075 21.7246 71.6927 3.4386 TIMING: 24500 CPU: 214.612, 0.0086637/step Wall: 214.612, 0.0086637/step, 0.181697 hours remaining, 3772.718750 MB of memory in use. ENERGY: 24500 1887.3205 10491.1438 6921.8437 78.8547 -67865.7716 -589.3659 0.0000 0.0000 21928.1676 -27147.8071 309.8780 -49075.9747 -26915.1295 309.3812 -36.5535 -6.7958 311575.5247 -41.6421 -41.5533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 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 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 -89.4727 481.108 -116.336 481.108 -216.971 -705.634 -116.336 -705.634 -312.478 GPRESSURE: 25000 -122.638 521.827 -163.037 518.382 -169.389 -700.096 -260.062 -492.138 -205.796 PRESSAVG: 25000 -72.6925 94.9905 9.16324 94.9905 77.171 42.5517 9.16324 42.5517 9.25044 GPRESSAVG: 25000 -72.3913 95.2055 9.68161 92.0271 77.5664 41.6851 10.6961 42.2567 8.58332 TIMING: 25000 CPU: 218.943, 0.0086632/step Wall: 218.943, 0.0086632/step, 0.180483 hours remaining, 3778.718750 MB of memory 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 1879.1257 10367.0021 6952.0794 79.8783 -67902.3841 -602.9517 0.0000 0.0000 22035.8280 -27191.4222 311.3994 -49227.2502 -26908.9511 309.5501 -206.3072 -165.9411 310907.2202 4.5763 4.5861 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 222.552 123.423 -232.139 123.423 53.4743 242.93 -232.139 242.93 78.2721 GPRESSURE: 25500 209.52 138.076 -189.267 225.899 11.2995 251.876 -128.989 384.812 140.465 PRESSAVG: 25500 -16.3405 16.0143 -3.3648 16.0143 9.10601 28.8057 -3.3648 28.8057 -13.481 GPRESSAVG: 25500 -16.308 17.5789 -2.05134 15.1366 8.65348 28.9028 -4.61083 29.9474 -12.3708 TIMING: 25500 CPU: 223.283, 0.00867924/step Wall: 223.283, 0.00867924/step, 0.179612 hours remaining, 3778.718750 MB of memory in use. ENERGY: 25500 1849.8267 10439.2081 6928.4455 89.5738 -67838.7795 -656.2943 0.0000 0.0000 22139.5005 -27048.5192 312.8645 -49188.0197 -26854.8221 311.1885 118.0995 120.4284 310179.1467 -6.9052 -6.6751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 226.985 LDB: ============== END OF LOAD BALANCING =============== 226.985 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 226.987 LDB: ============= START OF LOAD BALANCING ============== 227.333 LDB: Largest compute 2894 load 0.040983 is 13.6% of average load 0.301068 LDB: Average compute 0.010249 is 3.4% of average load 0.301068 LDB: TIME 227.336 LOAD: AVG 0.301068 MAX 0.331055 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.72 MB LDB: TIME 227.338 LOAD: AVG 0.301068 MAX 0.331055 PROXIES: TOTAL 1130 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3778.72 MB LDB: TIME 227.341 LOAD: AVG 0.301068 MAX 0.317642 PROXIES: TOTAL 1129 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3778.72 MB LDB: ============== END OF LOAD BALANCING =============== 227.344 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 227.347 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 -113.004 76.6248 -63.1556 76.6248 73.5032 -54.6915 -63.1556 -54.6915 30.1708 GPRESSURE: 26000 -82.4417 105.741 -123.636 209.27 58.2509 -173.386 -44.1948 -269.745 -47.5629 PRESSAVG: 26000 94.5911 13.9777 -45.0902 13.9777 77.6803 59.1808 -45.0902 59.1808 -10.434 GPRESSAVG: 26000 93.8697 13.6398 -45.2653 13.0007 79.3292 58.8778 -43.7433 58.1955 -9.72175 TIMING: 26000 CPU: 227.675, 0.00878348/step Wall: 227.675, 0.00878348/step, 0.180549 hours remaining, 3778.718750 MB of memory in use. ENERGY: 26000 1903.3991 10344.8825 6931.2877 91.2591 -67788.9070 -690.9860 0.0000 0.0000 21954.3833 -27254.6813 310.2485 -49209.0646 -27160.3026 312.4501 -3.1100 -23.9179 311056.6803 53.9458 54.4924 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 39.7059 343.983 8.84183 343.983 -393.474 232.998 8.84183 232.998 -217.741 GPRESSURE: 26500 64.5267 117.803 1.94358 215.685 -423.811 196.683 -380.725 353.362 -171.652 PRESSAVG: 26500 96.587 -4.38103 6.1318 -4.38103 24.7864 57.5563 6.1318 57.5563 11.4326 GPRESSAVG: 26500 95.721 -6.30683 5.12698 -3.85756 27.1763 59.2972 5.53672 56.7165 9.89109 TIMING: 26500 CPU: 232.026, 0.00870238/step Wall: 232.026, 0.00870238/step, 0.177674 hours remaining, 3778.718750 MB of memory in use. ENERGY: 26500 1881.4994 10382.2114 6883.8310 77.8749 -67675.0931 -642.9854 0.0000 0.0000 22030.1437 -27062.5180 311.3191 -49092.6618 -26787.4565 310.1373 -190.5030 -176.9789 311098.1840 44.2687 44.2628 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 95.0623 125.782 64.8602 125.782 -93.9978 -89.9172 64.8602 -89.9172 -1062.74 GPRESSURE: 27000 -45.0898 164.674 48.6074 258.789 -31.5603 -111.657 211.71 -123.197 -1008.96 PRESSAVG: 27000 -59.65 45.5634 -19.6274 45.5634 11.186 93.8105 -19.6274 93.8105 -8.51622 GPRESSAVG: 27000 -60.0658 45.1286 -19.6338 45.0056 11.2597 92.2729 -17.8095 94.7193 -9.38767 TIMING: 27000 CPU: 236.413, 0.00877502/step Wall: 236.413, 0.00877502/step, 0.177938 hours remaining, 3784.718750 MB of memory in use. ENERGY: 27000 1941.0674 10374.2383 6907.5314 79.8966 -67547.2831 -765.3787 0.0000 0.0000 21790.4155 -27219.5126 307.9314 -49009.9282 -27180.9014 311.9899 -353.8912 -361.8693 310770.5792 -18.9934 -19.3979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 240.986 LDB: ============== END OF LOAD BALANCING =============== 240.986 LDB: =============== DONE WITH MIGRATION ================ 240.987 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 241.338 LDB: Largest compute 2894 load 0.039153 is 12.9% of average load 0.302797 LDB: Average compute 0.010259 is 3.4% of average load 0.302797 LDB: TIME 241.34 LOAD: AVG 0.302797 MAX 0.33425 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.72 MB LDB: TIME 241.343 LOAD: AVG 0.302797 MAX 0.33425 PROXIES: TOTAL 1129 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3784.72 MB LDB: TIME 241.347 LOAD: AVG 0.302797 MAX 0.319401 PROXIES: TOTAL 1128 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3784.72 MB LDB: ============== END OF LOAD BALANCING =============== 241.35 LDB: =============== DONE WITH MIGRATION ================ 241.352 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 27500 TO 310 KELVIN. PRESSURE: 27500 -52.811 98.3861 227.224 98.3861 807.993 -384.814 227.224 -384.814 1428.34 GPRESSURE: 27500 80.3316 268.884 280.813 -148.718 829.641 -288.999 106.853 -358.999 1281.85 PRESSAVG: 27500 59.312 16.4234 73.7945 16.4234 104.149 19.6575 73.7945 19.6575 22.7762 GPRESSAVG: 27500 59.0775 17.2967 75.1133 16.4732 103.876 20.7188 72.707 15.9199 22.6842 TIMING: 27500 CPU: 240.767, 0.0087084/step Wall: 240.767, 0.0087084/step, 0.175378 hours remaining, 3784.718750 MB of memory in use. ENERGY: 27500 1802.3120 10343.1187 6916.9690 81.6221 -67970.7670 -412.1946 0.0000 0.0000 21707.7151 -27531.2246 306.7627 -49238.9397 -27490.2664 310.7562 727.8404 730.6088 310254.6279 62.0790 61.8793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27500 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 28000 TO 310 KELVIN. PRESSURE: 28000 180.932 -130.391 68.3617 -130.391 396.852 160.85 68.3617 160.85 495.475 GPRESSURE: 28000 294.051 -117.63 58.8654 -207.625 500.781 12.3765 66.343 140.294 428.135 PRESSAVG: 28000 117.88 -59.1418 80.4023 -59.1418 147.469 -22.203 80.4023 -22.203 -12.4927 GPRESSAVG: 28000 117.309 -61.0534 82.3901 -59.3263 146.868 -23.371 79.5345 -21.5781 -13.1011 TIMING: 28000 CPU: 245.138, 0.00874048/step Wall: 245.138, 0.00874048/step, 0.17481 hours remaining, 3784.718750 MB of memory in use. ENERGY: 28000 1851.2684 10452.0769 6939.7834 91.7344 -67902.2503 -523.2719 0.0000 0.0000 22085.4341 -27005.2250 312.1004 -49090.6592 -26660.7112 309.3101 357.7530 407.6558 310366.2867 84.2856 83.6918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 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 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 373.635 51.3584 -198.496 51.3584 -299.374 -293.823 -198.496 -293.823 661.334 GPRESSURE: 28500 403.421 104.676 -196 40.5041 -182.642 -169.878 -197.701 -112.604 551.814 PRESSAVG: 28500 141.991 -9.20621 26.3192 -9.20621 144.952 -54.8144 26.3192 -54.8144 2.36483 GPRESSAVG: 28500 143.946 -7.71677 28.0736 -9.54282 144.349 -54.3344 26.2291 -55.6034 2.38502 TIMING: 28500 CPU: 249.499, 0.00872199/step Wall: 249.499, 0.00872199/step, 0.173228 hours remaining, 3784.718750 MB of memory in use. ENERGY: 28500 1917.6807 10300.3397 6881.5353 89.9649 -67824.8009 -509.8050 0.0000 0.0000 22092.7760 -27052.3095 312.2042 -49145.0855 -26855.5336 311.1999 245.1982 257.5307 309899.9243 96.4358 96.8933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 254.935 LDB: ============== END OF LOAD BALANCING =============== 254.935 LDB: =============== DONE WITH MIGRATION ================ 254.936 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 255.277 LDB: Largest compute 1216 load 0.040725 is 13.6% of average load 0.300019 LDB: Average compute 0.010268 is 3.4% of average load 0.300019 LDB: TIME 255.28 LOAD: AVG 0.300019 MAX 0.327654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.72 MB LDB: TIME 255.282 LOAD: AVG 0.300019 MAX 0.327654 PROXIES: TOTAL 1128 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3784.72 MB LDB: TIME 255.285 LOAD: AVG 0.300019 MAX 0.316253 PROXIES: TOTAL 1133 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3784.72 MB LDB: ============== END OF LOAD BALANCING =============== 255.288 LDB: =============== DONE WITH MIGRATION ================ 255.29 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 29000 TO 310 KELVIN. PRESSURE: 29000 190.857 -377.989 -289.897 -377.989 346.834 245.473 -289.897 245.473 458.765 GPRESSURE: 29000 431.695 -238.937 -332.308 -467.624 303.75 244.98 -215.284 116.133 369.684 PRESSAVG: 29000 126.723 -30.4518 -9.06699 -30.4518 128.564 -6.97649 -9.06699 -6.97649 13.9129 GPRESSAVG: 29000 127.033 -28.5186 -10.0575 -30.3085 127.083 -5.88917 -9.94116 -8.35424 12.478 TIMING: 29000 CPU: 253.87, 0.00874271/step Wall: 253.87, 0.00874271/step, 0.172426 hours remaining, 3784.718750 MB of memory in use. ENERGY: 29000 1861.3071 10506.0038 6874.9055 89.6504 -67846.0253 -482.1218 0.0000 0.0000 22110.0152 -26886.2650 312.4478 -48996.2802 -26638.0273 311.1860 332.1521 368.3762 310311.6895 89.7334 88.8650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE AT STEP 29500 WRITING COORDINATES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 29500 TO 310 KELVIN. PRESSURE: 29500 -254.293 27.7342 438.175 27.7342 534.102 13.6903 438.175 13.6903 551.732 GPRESSURE: 29500 -114.981 -194.66 246.218 144.229 622.735 -191.837 374.608 -61.493 471.691 PRESSAVG: 29500 23.5438 -18.0327 -21.5642 -18.0327 9.8136 -0.917576 -21.5642 -0.917576 -0.350208 GPRESSAVG: 29500 25.0227 -19.3473 -21.8827 -18.8817 8.88472 -1.77158 -20.2919 0.217952 -2.19725 TIMING: 29500 CPU: 258.158, 0.0085758/step Wall: 258.158, 0.0085758/step, 0.167943 hours remaining, 3784.718750 MB of memory in use. ENERGY: 29500 1863.7772 10437.2479 6961.8132 69.8678 -67843.5346 -532.7203 0.0000 0.0000 22208.9050 -26834.6439 313.8453 -49043.5489 -26581.8213 311.3197 277.1806 326.4818 310593.1216 11.0024 10.5701 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 71.6761 149.517 68.5168 149.517 92.9479 394.507 68.5168 394.507 -371.164 GPRESSURE: 30000 157.223 108.819 -55.7026 203.238 197.654 455.411 -11.1425 214.988 -440.715 PRESSAVG: 30000 -10.1768 -38.9476 -7.27196 -38.9476 38.0935 -17.8751 -7.27196 -17.8751 14.6882 GPRESSAVG: 30000 -10.1083 -38.3169 -8.57143 -38.785 36.2814 -18.4056 -6.9778 -18.1826 13.8295 TIMING: 30000 CPU: 262.443, 0.00856962/step Wall: 262.443, 0.00856962/step, 0.166631 hours remaining, 3790.718750 MB of memory 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 1894.8625 10285.1600 6937.5874 80.9261 -67520.1201 -624.3955 0.0000 0.0000 21852.3245 -27093.6551 308.8062 -48945.9796 -26913.3414 311.2003 -68.8468 -28.6126 311310.1755 14.2016 13.3342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 REASSIGNING VELOCITIES AT STEP 30500 TO 310 KELVIN. PRESSURE: 30500 -236.058 155.77 -22.552 155.77 401.305 129.51 -22.552 129.51 154.273 GPRESSURE: 30500 -52.4093 179.772 51.6283 322.918 371.709 276.997 -69.9902 341.773 93.8099 PRESSAVG: 30500 43.2325 -34.1149 54.228 -34.1149 27.3437 36.4568 54.228 36.4568 14.2294 GPRESSAVG: 30500 41.7216 -31.6126 54.5179 -34.2253 26.4569 34.7407 52.5862 36.455 12.9167 TIMING: 30500 CPU: 266.689, 0.00849154/step Wall: 266.689, 0.00849154/step, 0.163934 hours remaining, 3790.718750 MB of memory in use. ENERGY: 30500 1869.5103 10281.1293 6897.1998 73.8969 -67584.6041 -704.1009 0.0000 0.0000 21818.9404 -27348.0283 308.3345 -49166.9687 -27283.7094 311.6289 106.5066 137.7032 311692.2960 28.2685 27.0317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 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 LDB: ============= START OF LOAD BALANCING ============== 268.682 LDB: ============== END OF LOAD BALANCING =============== 268.683 LDB: =============== DONE WITH MIGRATION ================ 268.684 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 269.025 LDB: Largest compute 1378 load 0.040664 is 13.5% of average load 0.300326 LDB: Average compute 0.010230 is 3.4% of average load 0.300326 LDB: TIME 269.028 LOAD: AVG 0.300326 MAX 0.336468 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.72 MB LDB: TIME 269.031 LOAD: AVG 0.300326 MAX 0.336468 PROXIES: TOTAL 1133 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3790.72 MB LDB: TIME 269.032 LOAD: AVG 0.300326 MAX 0.316406 PROXIES: TOTAL 1132 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3790.72 MB LDB: ============== END OF LOAD BALANCING =============== 269.035 LDB: =============== DONE WITH MIGRATION ================ 269.037 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 245.984 410.042 188.532 410.042 120.333 -440.884 188.532 -440.884 756.876 GPRESSURE: 31000 319.446 307.249 13.2919 157.673 14.2124 -403.716 189.567 -204.637 900.628 PRESSAVG: 31000 46.5323 -79.4066 18.3107 -79.4066 29.3736 34.171 18.3107 34.171 1.77256 GPRESSAVG: 31000 44.87 -79.1293 17.6486 -81.633 29.8237 33.2529 17.2452 34.2391 3.17113 TIMING: 31000 CPU: 271.011, 0.00864411/step Wall: 271.011, 0.00864411/step, 0.165679 hours remaining, 3790.718750 MB of memory in use. ENERGY: 31000 1847.2182 10237.7875 6914.3474 76.7070 -67867.1291 -629.6649 0.0000 0.0000 22070.0188 -27350.7152 311.8826 -49420.7339 -27138.3821 309.3802 374.3977 411.4290 310881.4158 25.8928 25.9549 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 -122.578 21.0055 -43.0795 21.0055 -304.972 -176.883 -43.0795 -176.883 -170.491 GPRESSURE: 31500 -220.357 28.1768 -255.296 -135.23 -344.112 -207.17 25.1387 -192.774 -96.4702 PRESSAVG: 31500 -8.78623 14.1146 -4.09395 14.1146 93.9468 9.20583 -4.09395 9.20583 -9.2472 GPRESSAVG: 31500 -8.6111 15.2274 -4.46675 16.083 92.1585 10.3109 -5.06388 8.96238 -8.36848 TIMING: 31500 CPU: 275.491, 0.00896057/step Wall: 275.491, 0.00896057/step, 0.1705 hours remaining, 3790.718750 MB of memory in use. ENERGY: 31500 1857.0195 10423.8113 6851.4517 74.5454 -67667.7700 -792.5690 0.0000 0.0000 21842.0101 -27411.5011 308.6605 -49253.5111 -27332.2629 309.4868 -199.3471 -220.3132 311552.8437 25.3044 25.0596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 WRITING COORDINATES TO DCD FILE AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 32000 TO 310 KELVIN. PRESSURE: 32000 -21.9942 72.7574 -336.078 72.7574 529.82 -56.6198 -336.078 -56.6198 -444.218 GPRESSURE: 32000 -26.6152 56.9111 -276.954 55.9065 536.823 -14.6141 -487.877 -79.2498 -372.664 PRESSAVG: 32000 15.6905 81.3993 -22.6291 81.3993 104.693 -4.88915 -22.6291 -4.88915 -16.2898 GPRESSAVG: 32000 16.7921 80.5742 -22.7265 81.5652 104.91 -5.97359 -26.0702 -4.44829 -15.956 TIMING: 32000 CPU: 279.808, 0.00863355/step Wall: 279.808, 0.00863355/step, 0.163078 hours remaining, 3790.718750 MB of memory in use. ENERGY: 32000 1794.3118 10259.4360 6898.1138 77.4189 -68037.3566 -518.2376 0.0000 0.0000 22034.0827 -27492.2309 311.3747 -49526.3137 -27246.2144 309.8029 21.2027 45.8481 310069.4865 34.6980 35.2488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 282.642 LDB: ============== END OF LOAD BALANCING =============== 282.642 LDB: =============== DONE WITH MIGRATION ================ 282.643 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 282.986 LDB: Largest compute 3233 load 0.040157 is 13.3% of average load 0.301089 LDB: Average compute 0.010255 is 3.4% of average load 0.301089 LDB: TIME 282.989 LOAD: AVG 0.301089 MAX 0.327951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.72 MB LDB: TIME 282.992 LOAD: AVG 0.301089 MAX 0.327951 PROXIES: TOTAL 1132 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3790.72 MB LDB: TIME 282.996 LOAD: AVG 0.301089 MAX 0.317635 PROXIES: TOTAL 1132 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3790.72 MB LDB: ============== END OF LOAD BALANCING =============== 282.999 LDB: =============== DONE WITH MIGRATION ================ 283.001 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 66.6164 -370.764 -21.4374 -370.764 21.8106 -19.9473 -21.4374 -19.9473 -80.0517 GPRESSURE: 32500 255.343 -512.261 -17.5387 -257.427 -9.38058 21.2723 -57.7368 -102.577 -124.421 PRESSAVG: 32500 3.54177 39.5797 -36.2448 39.5797 87.4414 -12.5945 -36.2448 -12.5945 -8.14603 GPRESSAVG: 32500 3.08284 38.901 -33.8975 41.2002 87.6283 -14.1143 -34.6825 -12.0652 -5.24277 TIMING: 32500 CPU: 284.121, 0.00862586/step Wall: 284.121, 0.00862586/step, 0.161735 hours remaining, 3790.718750 MB of memory in use. ENERGY: 32500 1856.1778 10479.6794 6864.8468 81.6814 -67497.5731 -846.4114 0.0000 0.0000 21858.5973 -27203.0018 308.8949 -49061.5991 -27087.6149 310.5905 2.7918 40.5136 309657.5306 27.6124 28.4895 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 -134.477 335.75 -47.6549 335.75 -778.108 431.528 -47.6549 431.528 -99.9545 GPRESSURE: 33000 -111.646 303.778 -86.6148 266.717 -741.889 327.817 -101.659 406.049 -93.4978 PRESSAVG: 33000 33.8814 -55.3383 -17.148 -55.3383 73.5603 13.4441 -17.148 13.4441 12.9916 GPRESSAVG: 33000 32.9007 -56.5109 -16.5679 -51.4116 72.6131 13.7503 -16.5725 13.4532 13.1001 TIMING: 33000 CPU: 288.431, 0.00862168/step Wall: 288.431, 0.00862168/step, 0.160459 hours remaining, 3790.718750 MB of memory in use. ENERGY: 33000 1844.9478 10441.9663 6918.7538 80.9661 -67809.9277 -645.4925 0.0000 0.0000 21760.4244 -27408.3619 307.5075 -49168.7863 -27251.2788 310.1595 -337.5131 -315.6775 309594.1220 40.1444 39.5380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 REASSIGNING VELOCITIES AT STEP 33500 TO 310 KELVIN. PRESSURE: 33500 500.449 18.4672 -49.6849 18.4672 -240.292 -75.1997 -49.6849 -75.1997 -372.168 GPRESSURE: 33500 391.305 206.469 -62.7881 103.953 -109.52 77.1121 -288.335 -45.3509 -252.623 PRESSAVG: 33500 129.734 -29.1356 -0.975713 -29.1356 -17.6057 0.797797 -0.975713 0.797797 -3.83785 GPRESSAVG: 33500 129.393 -29.718 -0.519303 -27.4475 -14.4839 1.80159 -1.81519 0.221532 -4.26669 TIMING: 33500 CPU: 292.749, 0.00863503/step Wall: 292.749, 0.00863503/step, 0.159508 hours remaining, 3796.718750 MB of memory in use. ENERGY: 33500 1883.6475 10340.2929 6884.8001 83.9319 -68026.8268 -530.9005 0.0000 0.0000 22118.3325 -27246.7224 312.5653 -49365.0549 -26962.4383 309.6630 -37.3370 9.7206 310345.9158 36.0969 36.8808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 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 LDB: ============= START OF LOAD BALANCING ============== 296.459 LDB: ============== END OF LOAD BALANCING =============== 296.459 LDB: =============== DONE WITH MIGRATION ================ 296.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 296.804 LDB: Largest compute 94 load 0.038575 is 12.7% of average load 0.302845 LDB: Average compute 0.010313 is 3.4% of average load 0.302845 LDB: TIME 296.807 LOAD: AVG 0.302845 MAX 0.332108 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.72 MB LDB: TIME 296.81 LOAD: AVG 0.302845 MAX 0.332108 PROXIES: TOTAL 1132 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3796.72 MB LDB: TIME 296.812 LOAD: AVG 0.302845 MAX 0.319494 PROXIES: TOTAL 1131 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3796.72 MB LDB: ============== END OF LOAD BALANCING =============== 296.815 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 296.819 WRITING COORDINATES TO DCD FILE AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 34000 TO 310 KELVIN. PRESSURE: 34000 -159.885 274.502 -105.597 274.502 -1140.77 -391.363 -105.597 -391.363 -93.2513 GPRESSURE: 34000 -331.933 469.965 -99.6483 76.1578 -1076.85 -257.488 68.9613 -320.508 -1.59573 PRESSAVG: 34000 10.9588 41.0593 -49.319 41.0593 10.6435 47.9516 -49.319 47.9516 17.3727 GPRESSAVG: 34000 14.1277 42.5936 -49.7655 41.5414 11.6182 46.3117 -49.264 49.3532 17.7779 TIMING: 34000 CPU: 297.23, 0.00896284/step Wall: 297.23, 0.00896283/step, 0.164319 hours remaining, 3802.718750 MB of memory in use. ENERGY: 34000 1866.5113 10398.6274 6880.3450 77.1723 -67692.3004 -840.2858 0.0000 0.0000 21799.9990 -27509.9311 308.0668 -49309.9301 -27416.4070 310.3561 -464.6358 -470.1272 310632.1471 12.9917 14.5080 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 186.67 290.049 -34.1463 290.049 -777.885 -41.2935 -34.1463 -41.2935 -341.384 GPRESSURE: 34500 129.38 138.309 -1.87656 305.393 -576.934 -95.4242 -24.8336 -35.0187 -429.393 PRESSAVG: 34500 -95.3513 54.3015 -30.9172 54.3015 -70.2215 -33.7354 -30.9172 -33.7354 8.94954 GPRESSAVG: 34500 -95.3161 54.5996 -30.4616 53.0577 -68.1629 -31.9504 -30.1963 -34.8267 6.61971 TIMING: 34500 CPU: 301.488, 0.00851568/step Wall: 301.488, 0.00851568/step, 0.154938 hours remaining, 3802.718750 MB of memory in use. ENERGY: 34500 1900.4176 10346.0942 6863.7360 84.8267 -67606.1208 -576.8588 0.0000 0.0000 22044.9375 -26942.9676 311.5281 -48987.9051 -26663.9967 309.0618 -310.8664 -292.3160 311099.0846 -52.2078 -52.2864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 WRITING COORDINATES TO DCD FILE AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 35000 TO 310 KELVIN. PRESSURE: 35000 -402.651 -36.0484 -106.783 -36.0484 -85.4399 140.892 -106.783 140.892 208.558 GPRESSURE: 35000 -275.177 -10.1195 -128.454 -214.019 -135.513 18.9432 108.618 213.945 240.642 PRESSAVG: 35000 -126.528 -1.68302 -29.4487 -1.68302 21.9132 46.7417 -29.4487 46.7417 4.51574 GPRESSAVG: 35000 -124.433 -1.7282 -30.386 -3.14982 22.0663 47.3265 -31.1079 48.3477 5.98418 TIMING: 35000 CPU: 305.81, 0.008644/step Wall: 305.81, 0.008644/step, 0.156072 hours remaining, 3802.718750 MB of memory 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 1890.3510 10281.2298 6858.3891 84.6994 -67817.6875 -572.3725 0.0000 0.0000 21927.0475 -27348.3431 309.8622 -49275.3907 -27219.1135 311.4935 -93.1776 -56.6823 310543.1604 -33.3663 -32.1275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 310.347 LDB: ============== END OF LOAD BALANCING =============== 310.348 LDB: =============== DONE WITH MIGRATION ================ 310.349 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 310.689 LDB: Largest compute 1216 load 0.041060 is 13.7% of average load 0.300604 LDB: Average compute 0.010231 is 3.4% of average load 0.300604 LDB: TIME 310.691 LOAD: AVG 0.300604 MAX 0.326819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.72 MB LDB: TIME 310.694 LOAD: AVG 0.300604 MAX 0.326819 PROXIES: TOTAL 1131 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3802.72 MB LDB: TIME 310.696 LOAD: AVG 0.300604 MAX 0.31683 PROXIES: TOTAL 1131 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3802.72 MB LDB: ============== END OF LOAD BALANCING =============== 310.699 LDB: =============== DONE WITH MIGRATION ================ 310.701 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 -494.6 181.303 263.684 181.303 -10.9818 9.46512 263.684 9.46512 -305.72 GPRESSURE: 35500 -307.613 87.1675 173.73 79.9468 -57.6573 -2.81281 154.608 37.7015 -238.112 PRESSAVG: 35500 -100.359 -6.01022 -40.5391 -6.01022 66.1762 -12.8946 -40.5391 -12.8946 3.38975 GPRESSAVG: 35500 -100.402 -5.68545 -40.7962 -5.58969 67.0159 -10.44 -41.7721 -12.3174 3.83936 TIMING: 35500 CPU: 310.17, 0.00871987/step Wall: 310.17, 0.00871988/step, 0.156231 hours remaining, 3808.718750 MB of memory in use. ENERGY: 35500 1929.4792 10347.7247 6872.5552 72.3933 -67833.2192 -606.0257 0.0000 0.0000 21873.4423 -27343.6502 309.1047 -49217.0925 -27179.4916 310.1922 -270.4341 -201.1273 310751.3146 -10.2645 -9.8491 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 -434.008 198.059 -351.824 198.059 -303.396 124.865 -351.824 124.865 223.106 GPRESSURE: 36000 -237.303 254.569 -412.254 78.397 -373.1 83.1561 -523.325 93.8589 127.056 PRESSAVG: 36000 -35.3903 20.7725 6.08233 20.7725 0.423702 8.87516 6.08233 8.87517 -12.4865 GPRESSAVG: 36000 -37.4298 20.0778 5.70055 23.3902 0.893662 8.37579 4.00639 8.73734 -12.0414 TIMING: 36000 CPU: 314.464, 0.00858816/step Wall: 314.464, 0.00858816/step, 0.152678 hours remaining, 3808.718750 MB of memory in use. ENERGY: 36000 1869.7585 10370.1740 6933.9179 82.4118 -68076.9352 -647.1180 0.0000 0.0000 21946.2634 -27521.5277 310.1337 -49467.7911 -27406.7849 309.9523 -171.4327 -161.1159 310804.4978 -15.8177 -16.1925 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 -13.6361 -126.016 -151.603 -126.016 208.013 337.916 -151.603 337.916 554.876 GPRESSURE: 36500 48.4985 -84.717 -139.046 -148.091 180.923 150.407 -120.649 388.04 476.031 PRESSAVG: 36500 -32.2798 72.743 -9.32455 72.743 4.5494 58.0896 -9.32455 58.0896 5.76525 GPRESSAVG: 36500 -31.8277 72.6026 -9.99745 73.8104 5.4903 55.9228 -9.72825 59.4143 8.32886 TIMING: 36500 CPU: 318.784, 0.00863945/step Wall: 318.784, 0.00863945/step, 0.15239 hours remaining, 3808.718750 MB of memory in use. ENERGY: 36500 1900.9877 10288.6333 6917.3190 87.7742 -67941.1116 -475.3419 0.0000 0.0000 21918.8039 -27302.9355 309.7457 -49221.7394 -27130.2266 309.9993 249.7510 235.1508 310591.6185 -7.3217 -6.0028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 324.213 LDB: ============== END OF LOAD BALANCING =============== 324.213 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 324.215 LDB: ============= START OF LOAD BALANCING ============== 324.561 LDB: Largest compute 3232 load 0.039105 is 13.0% of average load 0.300698 LDB: Average compute 0.010234 is 3.4% of average load 0.300698 LDB: TIME 324.564 LOAD: AVG 0.300698 MAX 0.327519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.72 MB LDB: TIME 324.566 LOAD: AVG 0.300698 MAX 0.327519 PROXIES: TOTAL 1131 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3808.72 MB LDB: TIME 324.571 LOAD: AVG 0.300698 MAX 0.31725 PROXIES: TOTAL 1128 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3808.72 MB LDB: ============== END OF LOAD BALANCING =============== 324.573 LDB: =============== DONE WITH MIGRATION ================ 324.575 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 115.708 -91.7553 -18.0013 -91.7553 42.9815 328.433 -18.0013 328.433 396.457 GPRESSURE: 37000 49.938 -79.8364 147.029 23.4567 110.934 375.095 154.548 305.195 478.501 PRESSAVG: 37000 -28.2554 19.1137 24.8276 19.1137 77.4947 56.7932 24.8276 56.7932 -4.97728 GPRESSAVG: 37000 -29.1421 17.527 24.4239 18.3079 76.4436 55.9908 25.305 56.8641 -5.02692 TIMING: 37000 CPU: 323.194, 0.00882035/step Wall: 323.194, 0.00882036/step, 0.154356 hours remaining, 3808.718750 MB of memory in use. ENERGY: 37000 1909.1939 10376.7104 6908.2289 82.9477 -67870.6659 -566.6854 0.0000 0.0000 22030.8740 -27129.3965 311.3294 -49160.2705 -26907.3623 310.3397 185.0489 213.1244 311318.4572 14.7540 14.0915 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 -295.234 21.0867 79.1527 21.0867 117.106 8.73156 79.1527 8.73156 -34.6435 GPRESSURE: 37500 -327.091 -107.87 39.6412 -145.901 236.198 46.0231 110.151 -58.7212 -68.3382 PRESSAVG: 37500 -70.0137 3.81498 10.5164 3.81498 22.5134 59.2169 10.5164 59.2169 -7.80589 GPRESSAVG: 37500 -69.3329 5.30345 10.8258 3.73169 22.0557 62.0907 10.7648 59.2738 -6.33025 TIMING: 37500 CPU: 327.524, 0.00865931/step Wall: 327.524, 0.00865931/step, 0.150335 hours remaining, 3814.718750 MB of memory in use. ENERGY: 37500 1872.5203 10336.1719 6915.5749 87.9305 -67871.8890 -585.1180 0.0000 0.0000 21947.1651 -27297.6443 310.1465 -49244.8094 -27157.4145 310.8021 -70.9235 -53.0771 311664.7137 -18.4354 -17.8691 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 -86.5601 74.3348 4.01994 74.3348 236.539 55.1266 4.01994 55.1266 401.613 GPRESSURE: 38000 -76.0159 -5.82408 -59.9696 -165.391 232.562 60.4432 206.586 169.855 395.283 PRESSAVG: 38000 -48.627 4.41406 34.9767 4.41406 -15.2188 14.4828 34.9767 14.4828 10.7352 GPRESSAVG: 38000 -48.8596 5.52972 33.7666 2.31581 -14.196 12.4727 35.0147 17.4065 10.5095 TIMING: 38000 CPU: 332.067, 0.00908712/step Wall: 332.067, 0.00908712/step, 0.1565 hours remaining, 3814.718750 MB of memory in use. ENERGY: 38000 1865.4288 10279.4346 6951.4926 92.9796 -67775.6538 -443.6123 0.0000 0.0000 22079.8359 -26950.0944 312.0213 -49029.9303 -26731.2415 309.9139 183.8638 183.9429 311443.9685 -17.7035 -17.5154 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 285.396 215.888 224.789 215.888 -349.797 -173.004 224.789 -173.004 -442.065 GPRESSURE: 38500 229.472 31.8203 265.42 284.545 -264.047 -133.004 181.26 -43.7659 -468.94 PRESSAVG: 38500 -6.86073 -15.8671 -11.0977 -15.8671 1.67708 3.60197 -11.0977 3.60197 7.06273 GPRESSAVG: 38500 -6.86516 -14.7227 -11.7901 -16.287 0.318868 5.34372 -12.1817 4.98625 7.15545 TIMING: 38500 CPU: 336.352, 0.00856955/step Wall: 336.352, 0.00856955/step, 0.146396 hours remaining, 3814.718750 MB of memory in use. ENERGY: 38500 1875.3097 10540.0956 6930.8576 92.0172 -67628.4906 -684.8605 0.0000 0.0000 22108.7397 -26766.3313 312.4298 -48875.0709 -26633.4176 312.5838 -168.8220 -167.8381 310573.6861 0.6264 0.2031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 338.325 LDB: ============== END OF LOAD BALANCING =============== 338.325 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 338.327 LDB: ============= START OF LOAD BALANCING ============== 338.674 LDB: Largest compute 1216 load 0.044007 is 14.5% of average load 0.302993 LDB: Average compute 0.010273 is 3.4% of average load 0.302993 LDB: TIME 338.676 LOAD: AVG 0.302993 MAX 0.330745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.72 MB LDB: TIME 338.679 LOAD: AVG 0.302993 MAX 0.330745 PROXIES: TOTAL 1128 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3814.72 MB LDB: TIME 338.683 LOAD: AVG 0.302993 MAX 0.319455 PROXIES: TOTAL 1127 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3814.72 MB LDB: ============== END OF LOAD BALANCING =============== 338.685 LDB: =============== DONE WITH MIGRATION ================ 338.687 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 679.282 -269.897 -130.225 -269.897 241 396.55 -130.225 396.55 423.967 GPRESSURE: 39000 655.599 -407.676 -215.571 -320.527 253.524 375.972 -24.6298 338.559 473.579 PRESSAVG: 39000 -94.7735 -23.5693 31.1144 -23.5693 -96.4643 46.1039 31.1144 46.1039 -11.1225 GPRESSAVG: 39000 -93.449 -23.1591 30.5822 -23.3592 -95.9609 46.4687 32.2712 45.8001 -10.1157 TIMING: 39000 CPU: 340.679, 0.00865422/step Wall: 340.679, 0.00865422/step, 0.146641 hours remaining, 3814.718750 MB of memory in use. ENERGY: 39000 1850.9622 10458.6327 6890.1441 87.1411 -67923.7964 -362.3925 0.0000 0.0000 21883.6858 -27115.6230 309.2494 -48999.3088 -27050.7328 312.9608 448.0831 460.9005 311123.8960 -67.4534 -66.5085 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 -184.313 382.888 -26.6475 382.888 -172.359 -54.8177 -26.6475 -54.8177 -849.693 GPRESSURE: 39500 -168.563 303.684 -250.946 135.37 -99.6077 -56.8255 42.5827 57.0968 -922.082 PRESSAVG: 39500 -56.6599 53.9015 1.51093 53.9015 45.422 77.9533 1.51093 77.9533 15.0028 GPRESSAVG: 39500 -55.7397 54.3824 3.9487 53.9787 48.4179 78.6727 0.265073 79.1923 14.5923 TIMING: 39500 CPU: 345.018, 0.00867823/step Wall: 345.018, 0.00867823/step, 0.145842 hours remaining, 3814.718750 MB of memory in use. ENERGY: 39500 1895.7478 10399.9815 6876.3945 74.9259 -67683.9052 -740.7946 0.0000 0.0000 21790.2453 -27387.4048 307.9290 -49177.6501 -27288.9839 310.8068 -402.1216 -396.7511 310782.9343 1.2550 2.4235 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 260.52 -28.2168 477.772 -28.2168 -287.144 -149.957 477.772 -149.957 -247.794 GPRESSURE: 40000 319.778 -97.6472 477.979 -50.1712 -225.402 -109.075 395.063 -59.2406 -249.783 PRESSAVG: 40000 -39.2075 23.2238 11.9202 23.2238 22.2533 9.2034 11.9202 9.2034 14.2338 GPRESSAVG: 40000 -39.0407 23.3329 10.6336 22.3463 22.7681 8.03958 12.1784 7.24318 14.5184 TIMING: 40000 CPU: 349.323, 0.00860886/step Wall: 349.323, 0.00860886/step, 0.143481 hours remaining, 3814.718750 MB of memory 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 1918.4535 10377.4042 6877.7330 92.8953 -67750.8841 -546.0767 0.0000 0.0000 21881.2559 -27149.2188 309.2151 -49030.4747 -27012.4356 309.8167 -91.4727 -51.8021 310538.5637 -0.9068 -0.5847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 352.154 LDB: ============== END OF LOAD BALANCING =============== 352.154 LDB: =============== DONE WITH MIGRATION ================ 352.155 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 352.499 LDB: Largest compute 1216 load 0.040920 is 13.6% of average load 0.301764 LDB: Average compute 0.010259 is 3.4% of average load 0.301764 LDB: TIME 352.502 LOAD: AVG 0.301764 MAX 0.325783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.72 MB LDB: TIME 352.504 LOAD: AVG 0.301764 MAX 0.325783 PROXIES: TOTAL 1127 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3814.72 MB LDB: TIME 352.507 LOAD: AVG 0.301764 MAX 0.317801 PROXIES: TOTAL 1126 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3814.72 MB LDB: ============== END OF LOAD BALANCING =============== 352.509 LDB: =============== DONE WITH MIGRATION ================ 352.511 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40500 WRITING COORDINATES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 40500 TO 310 KELVIN. PRESSURE: 40500 -242.94 -218.305 -382.865 -218.305 342.229 -211.268 -382.865 -211.268 224.931 GPRESSURE: 40500 -152.019 -320.889 -347.945 -327.805 239.646 -85.0252 -347.929 -164.02 263.176 PRESSAVG: 40500 -46.8774 0.773728 1.65974 0.773728 7.28085 85.4864 1.65974 85.4864 5.19307 GPRESSAVG: 40500 -48.8225 0.218517 1.04151 -0.626716 8.8584 85.6464 3.56349 86.4168 4.42891 TIMING: 40500 CPU: 353.644, 0.00864257/step Wall: 353.644, 0.00864258/step, 0.142843 hours remaining, 3814.718750 MB of memory in use. ENERGY: 40500 1825.1529 10431.1000 6821.9260 78.6206 -67757.2898 -580.0505 0.0000 0.0000 21810.7621 -27369.7786 308.2189 -49180.5407 -27366.0117 311.7821 108.0730 116.9343 310947.3390 -11.4678 -11.8451 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 -78.792 124.245 -374.455 124.245 -194.35 -40.5182 -374.455 -40.5182 -271.101 GPRESSURE: 41000 -83.725 87.0818 -333.442 195.611 -204.973 -146.959 -287.135 51.0708 -217.661 PRESSAVG: 41000 -124.545 -42.9923 -12.0403 -42.9923 -28.9677 50.0017 -12.0403 50.0017 5.40226 GPRESSAVG: 41000 -125.428 -43.2414 -12.2828 -43.597 -29.4636 49.5991 -11.6664 47.9564 7.14195 TIMING: 41000 CPU: 357.932, 0.00857597/step Wall: 357.932, 0.00857597/step, 0.140551 hours remaining, 3814.718750 MB of memory in use. ENERGY: 41000 1921.5150 10260.7821 6928.1822 73.9703 -67794.3569 -713.1679 0.0000 0.0000 22050.1873 -27272.8879 311.6023 -49323.0752 -27105.9525 309.4575 -181.4145 -168.7863 310555.0514 -49.3702 -49.2498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 REASSIGNING VELOCITIES AT STEP 41500 TO 310 KELVIN. PRESSURE: 41500 84.8631 -90.027 34.9987 -90.027 270.091 -47.4381 34.9987 -47.4381 321.792 GPRESSURE: 41500 94.6399 188.983 42.5452 80.1791 255.158 18.5203 -49.9172 -83.9958 387.979 PRESSAVG: 41500 -74.2153 -34.6867 -40.6799 -34.6867 -16.5433 37.8172 -40.6799 37.8172 1.71369 GPRESSAVG: 41500 -72.0974 -35.6793 -40.4262 -34.9876 -16.2746 36.5442 -41.7183 40.1919 1.51777 TIMING: 41500 CPU: 362.214, 0.00856312/step Wall: 362.214, 0.00856312/step, 0.139151 hours remaining, 3814.718750 MB of memory in use. ENERGY: 41500 1901.4496 10391.3893 6865.1541 85.6847 -67976.9873 -415.7278 0.0000 0.0000 22006.9625 -27142.0748 310.9915 -49149.0373 -26932.0630 310.2446 225.5820 245.9255 310444.6708 -29.6816 -28.9514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 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 LDB: ============= START OF LOAD BALANCING ============== 365.91 LDB: ============== END OF LOAD BALANCING =============== 365.91 LDB: =============== DONE WITH MIGRATION ================ 365.911 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 366.252 LDB: Largest compute 1216 load 0.041992 is 13.9% of average load 0.301476 LDB: Average compute 0.010270 is 3.4% of average load 0.301476 LDB: TIME 366.256 LOAD: AVG 0.301476 MAX 0.331922 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.72 MB LDB: TIME 366.258 LOAD: AVG 0.301476 MAX 0.331922 PROXIES: TOTAL 1126 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3814.72 MB LDB: TIME 366.259 LOAD: AVG 0.301476 MAX 0.317324 PROXIES: TOTAL 1126 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3814.72 MB LDB: ============== END OF LOAD BALANCING =============== 366.262 LDB: =============== DONE WITH MIGRATION ================ 366.264 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 -179.386 134.175 59.4046 134.175 598.51 203.771 59.4046 203.771 -267 GPRESSURE: 42000 -43.7783 145.673 -74.3937 -108.416 450.658 273.411 -100.296 159.072 -222.726 PRESSAVG: 42000 -96.7436 -66.5418 -39.9751 -66.5418 -35.3593 55.5752 -39.9751 55.5752 -3.97421 GPRESSAVG: 42000 -97.4175 -67.4534 -41.216 -67.1865 -34.2939 55.669 -37.5841 55.8507 -6.0583 TIMING: 42000 CPU: 366.761, 0.00909402/step Wall: 366.761, 0.00909402/step, 0.146515 hours remaining, 3814.718750 MB of memory in use. ENERGY: 42000 1851.1027 10251.8010 6933.0687 96.3891 -67697.6067 -669.9583 0.0000 0.0000 21769.0447 -27466.1589 307.6294 -49235.2036 -27469.7400 311.0667 50.7080 61.3844 310727.9280 -45.3590 -45.9232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 REASSIGNING VELOCITIES AT STEP 42500 TO 310 KELVIN. PRESSURE: 42500 337.246 -230.551 -117.62 -230.551 231.834 2.59502 -117.62 2.59502 168.041 GPRESSURE: 42500 352.013 -188.844 -107.978 -178.432 211.606 153.98 -52.6834 110.785 187.78 PRESSAVG: 42500 -58.5685 -33.1492 -32.4938 -33.1492 40.1953 48.0831 -32.4938 48.0831 -7.29796 GPRESSAVG: 42500 -57.7846 -34.1415 -34.2453 -34.0348 41.1365 46.9528 -33.8876 47.6444 -6.85297 TIMING: 42500 CPU: 371.065, 0.00860871/step Wall: 371.065, 0.00860871/step, 0.1375 hours remaining, 3814.718750 MB of memory in use. ENERGY: 42500 1818.0618 10403.6562 6925.5105 92.3031 -67762.2424 -538.3421 0.0000 0.0000 21900.5445 -27160.5084 309.4877 -49061.0529 -27045.8687 310.3306 245.7070 250.4664 310416.1355 -8.5571 -7.8337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500 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 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 -8.14643 268.609 -37.3111 268.609 -274.741 81.9931 -37.3111 81.9931 -507.376 GPRESSURE: 43000 89.1657 274.555 56.9562 87.4998 -309.482 232.781 15.5792 60.2132 -551.595 PRESSAVG: 43000 -58.8456 -30.878 -40.4884 -30.878 -51.3539 -8.62293 -40.4884 -8.62293 5.57137 GPRESSAVG: 43000 -59.731 -31.1899 -41.2735 -31.097 -49.8528 -9.65273 -38.6329 -8.18327 7.29908 TIMING: 43000 CPU: 375.379, 0.00862723/step Wall: 375.379, 0.00862723/step, 0.136598 hours remaining, 3820.718750 MB of memory in use. ENERGY: 43000 1861.4974 10345.8386 6852.2998 71.5778 -67490.4310 -744.2890 0.0000 0.0000 21962.6891 -27140.8173 310.3659 -49103.5064 -26958.4485 310.7254 -263.4211 -257.3038 310889.6549 -34.8761 -34.0949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 379.957 LDB: ============== END OF LOAD BALANCING =============== 379.958 LDB: =============== DONE WITH MIGRATION ================ 379.959 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 380.3 LDB: Largest compute 1216 load 0.042695 is 14.2% of average load 0.300205 LDB: Average compute 0.010249 is 3.4% of average load 0.300205 LDB: TIME 380.303 LOAD: AVG 0.300205 MAX 0.327317 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.72 MB LDB: TIME 380.305 LOAD: AVG 0.300205 MAX 0.327317 PROXIES: TOTAL 1126 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3820.72 MB LDB: TIME 380.308 LOAD: AVG 0.300205 MAX 0.316593 PROXIES: TOTAL 1126 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3820.72 MB LDB: ============== END OF LOAD BALANCING =============== 380.31 LDB: =============== DONE WITH MIGRATION ================ 380.312 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 43500 TO 310 KELVIN. PRESSURE: 43500 133.32 -320.003 -250.253 -320.003 34.8181 137.562 -250.253 137.562 700.829 GPRESSURE: 43500 233.438 -265.501 -379.551 -298.048 9.42491 210.703 -242.353 57.8556 672.247 PRESSAVG: 43500 -79.644 12.4825 -35.8637 12.4825 -69.5325 -25.2331 -35.8637 -25.2331 -11.7126 GPRESSAVG: 43500 -79.5371 13.6128 -38.396 14.7466 -68.8227 -23.7788 -34.3498 -23.9454 -10.1354 TIMING: 43500 CPU: 379.718, 0.00867916/step Wall: 379.718, 0.00867915/step, 0.136214 hours remaining, 3820.718750 MB of memory in use. ENERGY: 43500 1866.4850 10364.0700 6869.1769 84.6964 -67847.3256 -475.6490 0.0000 0.0000 21885.7090 -27252.8374 309.2780 -49138.5463 -27037.9751 309.6750 289.6558 305.0364 311627.5062 -53.6297 -52.8317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500 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 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 165.988 115.379 -139.226 115.379 242.658 -58.8485 -139.226 -58.8485 47.452 GPRESSURE: 44000 31.3208 -150.749 23.0461 61.3295 50.4856 23.4453 -58.2861 -254.484 339.938 PRESSAVG: 44000 -22.5893 81.7216 6.04024 81.7216 -70.7916 8.43892 6.04024 8.43892 11.2974 GPRESSAVG: 44000 -21.9166 83.5621 7.37341 80.6151 -68.6987 8.97386 4.69288 6.53653 11.0445 TIMING: 44000 CPU: 384.071, 0.00870643/step Wall: 384.071, 0.00870644/step, 0.135433 hours remaining, 3820.718750 MB of memory in use. ENERGY: 44000 1892.7166 10453.5103 6932.0847 82.7272 -67976.0436 -608.1744 0.0000 0.0000 21914.8466 -27308.3327 309.6898 -49223.1793 -27140.6073 310.7965 152.0325 140.5814 311214.4549 -27.3612 -26.5236 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 -69.9524 126.774 147.001 126.774 -265.041 172.304 147.001 172.304 87.3167 GPRESSURE: 44500 -128.399 198.546 152.693 91.6867 -266.57 262.916 -44.4355 170.315 209.959 PRESSAVG: 44500 40.0194 55.6757 -17.2133 55.6757 73.7296 54.753 -17.2133 54.753 -2.92948 GPRESSAVG: 44500 40.9354 56.7441 -19.1969 55.7394 72.5626 53.6748 -15.9229 51.7948 -3.709 TIMING: 44500 CPU: 388.331, 0.00851842/step Wall: 388.331, 0.00851842/step, 0.131326 hours remaining, 3820.718750 MB of memory in use. ENERGY: 44500 1910.7980 10301.0158 6952.2192 92.9561 -68019.7614 -571.6980 0.0000 0.0000 21974.9782 -27359.4920 310.5395 -49334.4702 -27215.3228 310.6440 -82.5588 -61.6700 309918.2907 36.9398 36.5963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 393.735 LDB: ============== END OF LOAD BALANCING =============== 393.735 LDB: =============== DONE WITH MIGRATION ================ 393.736 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 394.084 LDB: Largest compute 2927 load 0.042038 is 13.9% of average load 0.301570 LDB: Average compute 0.010269 is 3.4% of average load 0.301570 LDB: TIME 394.087 LOAD: AVG 0.30157 MAX 0.329652 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.72 MB LDB: TIME 394.089 LOAD: AVG 0.30157 MAX 0.329652 PROXIES: TOTAL 1126 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3820.72 MB LDB: TIME 394.092 LOAD: AVG 0.30157 MAX 0.317931 PROXIES: TOTAL 1126 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3820.72 MB LDB: ============== END OF LOAD BALANCING =============== 394.095 LDB: =============== DONE WITH MIGRATION ================ 394.097 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 45000 TO 310 KELVIN. PRESSURE: 45000 -319.862 -179.928 -483.145 -179.928 -212.072 457.269 -483.145 457.269 406.585 GPRESSURE: 45000 -143.091 -14.8879 -450.3 -77.387 -269.744 461.728 -553.74 464.449 300.322 PRESSAVG: 45000 -51.6585 74.5122 -12.5214 74.5122 -46.2297 53.5544 -12.5214 53.5544 20.5539 GPRESSAVG: 45000 -51.1682 73.5822 -11.8296 73.2361 -45.9075 52.4832 -14.7074 52.3886 19.7212 TIMING: 45000 CPU: 392.654, 0.00864676/step Wall: 392.654, 0.00864676/step, 0.132103 hours remaining, 3820.718750 MB of memory 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 1840.7811 10232.9678 6929.8927 85.2186 -67721.7104 -672.8197 0.0000 0.0000 21807.8971 -27497.7728 308.1784 -49305.6700 -27449.6503 309.6973 -41.7827 -37.5042 310188.2600 -25.7781 -25.7848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE AT STEP 45500 WRITING COORDINATES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 45500 TO 310 KELVIN. PRESSURE: 45500 152.774 -37.1231 -41.0288 -37.1231 -67.1256 -134.837 -41.0288 -134.837 -321.366 GPRESSURE: 45500 130.369 219.401 -132.329 -133.32 -81.2678 -227.517 34.8612 -37.4285 -297.354 PRESSAVG: 45500 -4.22612 51.2676 -58.4021 51.2676 -28.4198 38.6602 -58.4021 38.6602 9.96128 GPRESSAVG: 45500 -4.67934 53.3113 -58.5889 49.4421 -28.0598 38.555 -59.2879 37.4636 10.1672 TIMING: 45500 CPU: 396.974, 0.00863997/step Wall: 396.974, 0.00863997/step, 0.1308 hours remaining, 3820.718750 MB of memory in use. ENERGY: 45500 1874.7000 10322.1660 6874.2393 86.3743 -67842.0395 -626.2529 0.0000 0.0000 21926.3215 -27384.4913 309.8519 -49310.8128 -27204.7695 308.2722 -78.5726 -82.7508 309758.4316 -7.5615 -7.5240 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 -52.4425 244.241 -233.761 244.241 71.7569 26.781 -233.761 26.781 366.054 GPRESSURE: 46000 33.3839 116.202 -272.407 380.258 -14.4164 -4.38281 -186.117 108.98 408.204 PRESSAVG: 46000 -37.7064 77.9978 -37.5001 77.9978 7.16065 -29.2271 -37.5001 -29.2271 18.4395 GPRESSAVG: 46000 -37.3419 79.3815 -37.5028 77.5928 7.19026 -28.3311 -40.9745 -30.6692 18.8437 TIMING: 46000 CPU: 401.324, 0.00869932/step Wall: 401.324, 0.00869932/step, 0.13049 hours remaining, 3820.718750 MB of memory in use. ENERGY: 46000 1839.0961 10253.3627 6855.8673 79.7498 -68119.0031 -360.5114 0.0000 0.0000 21866.3033 -27585.1352 309.0038 -49451.4385 -27446.0201 309.2343 128.4561 142.3905 311528.1435 -4.0354 -3.7693 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 94.1844 151.997 470.394 151.997 -242.76 388.857 470.394 388.857 177.01 GPRESSURE: 46500 219.917 373.433 419.052 -26.0314 -57.6803 217.153 443.871 452.697 -24.505 PRESSAVG: 46500 42.6642 124.594 34.5035 124.594 3.6825 17.6979 34.5035 17.6979 -13.9168 GPRESSAVG: 46500 44.0522 125.706 34.765 125.244 3.21604 18.5339 33.4293 18.3095 -15.6407 TIMING: 46500 CPU: 405.787, 0.00892607/step Wall: 405.787, 0.00892607/step, 0.132651 hours remaining, 3820.718750 MB of memory in use. ENERGY: 46500 1833.9706 10339.7772 6845.1284 81.9602 -67601.2466 -711.9342 0.0000 0.0000 21973.5851 -27238.7593 310.5198 -49212.3444 -27063.5474 309.3323 9.4780 45.9105 311612.1250 10.8100 10.5425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 407.763 LDB: ============== END OF LOAD BALANCING =============== 407.763 LDB: =============== DONE WITH MIGRATION ================ 407.764 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 408.111 LDB: Largest compute 1216 load 0.041723 is 13.9% of average load 0.300853 LDB: Average compute 0.010247 is 3.4% of average load 0.300853 LDB: TIME 408.115 LOAD: AVG 0.300853 MAX 0.32763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.72 MB LDB: TIME 408.117 LOAD: AVG 0.300853 MAX 0.32763 PROXIES: TOTAL 1126 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3820.72 MB LDB: TIME 408.12 LOAD: AVG 0.300853 MAX 0.317089 PROXIES: TOTAL 1126 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3820.72 MB LDB: ============== END OF LOAD BALANCING =============== 408.123 LDB: =============== DONE WITH MIGRATION ================ 408.125 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 47000 TO 310 KELVIN. PRESSURE: 47000 -18.7883 -216.938 -25.4059 -216.938 -110.18 -543.08 -25.4059 -543.08 -47.8308 GPRESSURE: 47000 -64.8716 -121.125 1.43325 -140.87 -39.3279 -435.239 -6.68926 -444.502 35.8149 PRESSAVG: 47000 -87.9967 64.9671 55.0674 64.9671 -114.321 25.6627 55.0674 25.6627 3.23746 GPRESSAVG: 47000 -86.8444 66.7938 56.739 64.5648 -112.162 23.3982 53.3622 27.5368 1.77889 TIMING: 47000 CPU: 410.117, 0.00866175/step Wall: 410.117, 0.00866175/step, 0.12752 hours remaining, 3820.718750 MB of memory in use. ENERGY: 47000 1922.1528 10314.1435 6934.4792 77.7799 -67684.5755 -458.3634 0.0000 0.0000 21988.3648 -26906.0187 310.7287 -48894.3835 -26692.2147 310.5811 -58.9329 -22.7949 312421.1244 -66.3601 -65.7423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 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 47500 TO 310 KELVIN. PRESSURE: 47500 1191.05 80.168 -258.693 80.168 894.783 208.305 -258.693 208.305 -176.407 GPRESSURE: 47500 1117.08 188.083 -108.447 68.9707 797.07 199.847 -123.346 295.746 19.1413 PRESSAVG: 47500 0.883722 5.97538 76.4011 5.97538 -32.1487 -0.799025 76.4011 -0.799025 -3.83803 GPRESSAVG: 47500 0.628262 6.17006 75.871 5.13012 -32.1247 -1.51351 74.9087 -0.13398 -4.93369 TIMING: 47500 CPU: 414.434, 0.00863322/step Wall: 414.434, 0.00863321/step, 0.125901 hours remaining, 3820.718750 MB of memory in use. ENERGY: 47500 1883.0104 10255.2972 6911.0989 80.1703 -67852.7759 -599.9821 0.0000 0.0000 22064.8842 -27258.2969 311.8100 -49323.1812 -27167.4696 311.3006 636.4767 644.4311 311736.8155 -11.7010 -12.1434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 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 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 -281.577 -227.061 185.115 -227.061 -330.695 -302.274 185.115 -302.274 19.174 GPRESSURE: 48000 -214.567 -204.391 224.189 -261.012 -357.033 -93.9664 94.7806 -369.228 15.6216 PRESSAVG: 48000 -48.3967 9.23946 -4.35368 9.23946 -68.4202 25.3694 -4.35368 25.3694 6.1023 GPRESSAVG: 48000 -47.6856 9.9714 -4.30924 9.21435 -67.9081 24.1722 -4.22855 23.4386 3.63777 TIMING: 48000 CPU: 418.862, 0.00885625/step Wall: 418.862, 0.00885625/step, 0.127924 hours remaining, 3820.718750 MB of memory in use. ENERGY: 48000 1887.6996 10464.2375 6896.0366 91.2151 -67712.3233 -627.3055 0.0000 0.0000 22023.6833 -26976.7567 311.2278 -49000.4400 -26808.8741 310.0611 -197.6995 -185.3263 312226.1621 -36.9049 -37.3187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 421.696 LDB: ============== END OF LOAD BALANCING =============== 421.696 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 421.699 LDB: ============= START OF LOAD BALANCING ============== 422.039 LDB: Largest compute 1216 load 0.039525 is 13.2% of average load 0.299350 LDB: Average compute 0.010220 is 3.4% of average load 0.299350 LDB: TIME 422.042 LOAD: AVG 0.29935 MAX 0.323548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.72 MB LDB: TIME 422.044 LOAD: AVG 0.29935 MAX 0.323548 PROXIES: TOTAL 1126 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3820.72 MB LDB: TIME 422.047 LOAD: AVG 0.29935 MAX 0.315696 PROXIES: TOTAL 1125 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3820.72 MB LDB: ============== END OF LOAD BALANCING =============== 422.05 LDB: =============== DONE WITH MIGRATION ================ 422.052 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 48500 TO 310 KELVIN. PRESSURE: 48500 -52.1832 291.959 198.529 291.959 967.473 446.284 198.529 446.284 917.2 GPRESSURE: 48500 100.928 385.282 171.781 302.209 1056.85 418.749 291.195 420.392 705.314 PRESSAVG: 48500 -11.3097 20.9182 69.6889 20.9182 -19.7972 27.446 69.6889 27.446 -1.20354 GPRESSAVG: 48500 -11.9636 22.1969 72.1785 22.0302 -20.9831 27.0727 71.7784 27.2698 -1.98011 TIMING: 48500 CPU: 423.192, 0.0086602/step Wall: 423.192, 0.0086602/step, 0.123889 hours remaining, 3820.718750 MB of memory in use. ENERGY: 48500 1848.2280 10429.0803 6952.5644 80.5337 -67966.2021 -443.1408 0.0000 0.0000 21873.4616 -27225.4749 309.1049 -49098.9365 -27148.3358 311.7197 610.8300 621.0317 311097.4712 -10.7702 -11.6423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500 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 49000 TO 310 KELVIN. PRESSURE: 49000 26.5732 338.385 364.726 338.385 220.935 -223.058 364.726 -223.058 467.23 GPRESSURE: 49000 88.1893 361.403 453.124 345.869 346.438 -92.376 429.043 -249.263 259.188 PRESSAVG: 49000 -5.06865 -0.551234 36.1792 -0.551234 35.1018 54.9531 36.1792 54.9531 13.2273 GPRESSAVG: 49000 -6.16328 -0.89742 37.2833 -0.93892 35.4303 54.0912 36.5077 53.3258 13.7594 TIMING: 49000 CPU: 427.517, 0.0086504/step Wall: 427.517, 0.0086504/step, 0.122547 hours remaining, 3820.718750 MB of memory in use. ENERGY: 49000 1914.9904 10381.2283 6877.2745 88.3836 -68005.8821 -441.1126 0.0000 0.0000 21691.2186 -27493.8993 306.5296 -49185.1179 -27463.3613 310.9316 238.2461 231.2719 310898.8485 14.4202 14.3421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 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 49500 TO 310 KELVIN. PRESSURE: 49500 -229.656 798.96 -4.39647 798.96 -64.9409 -35.4131 -4.39647 -35.4131 -321.57 GPRESSURE: 49500 -138.657 641.145 -48.752 546.894 34.884 28.1226 18.8986 174.489 -331.338 PRESSAVG: 49500 -102.241 20.4487 70.3594 20.4487 83.8811 -12.2496 70.3594 -12.2496 -11.4497 GPRESSAVG: 49500 -101.578 17.7883 68.5875 19.6623 85.0495 -11.9607 70.6286 -9.35975 -10.3539 TIMING: 49500 CPU: 431.893, 0.00875/step Wall: 431.893, 0.00875/step, 0.122743 hours remaining, 3820.718750 MB of memory in use. ENERGY: 49500 1847.0921 10278.8107 6829.3854 95.1957 -67658.8730 -620.1195 0.0000 0.0000 21964.3213 -27264.1873 310.3889 -49228.5085 -27016.6882 307.8684 -205.3892 -145.0370 311958.7951 -9.9366 -8.9609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 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 LDB: ============= START OF LOAD BALANCING ============== 435.655 LDB: ============== END OF LOAD BALANCING =============== 435.655 LDB: =============== DONE WITH MIGRATION ================ 435.656 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 436.012 LDB: Largest compute 116 load 0.040598 is 13.5% of average load 0.301804 LDB: Average compute 0.010229 is 3.4% of average load 0.301804 LDB: TIME 436.015 LOAD: AVG 0.301804 MAX 0.336228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.72 MB LDB: TIME 436.017 LOAD: AVG 0.301804 MAX 0.336228 PROXIES: TOTAL 1125 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3820.72 MB LDB: TIME 436.02 LOAD: AVG 0.301804 MAX 0.318395 PROXIES: TOTAL 1125 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3820.72 MB LDB: ============== END OF LOAD BALANCING =============== 436.023 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 436.027 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 1022.37 -172.132 -558.777 -172.132 -122.759 -297.832 -558.777 -297.832 572.601 GPRESSURE: 50000 1033.21 -169.296 -418.853 -273.468 33.0979 -52.3444 -299.56 -424.643 567.426 PRESSAVG: 50000 56.0971 78.4633 24.1086 78.4633 77.745 -20.6479 24.1086 -20.6479 -1.49357 GPRESSAVG: 50000 55.2362 79.3969 27.012 77.6 78.8565 -22.084 24.5983 -18.7837 -2.00129 TIMING: 50000 CPU: 436.317, 0.00884866/step Wall: 436.317, 0.00884866/step, 0.122898 hours remaining, 3820.718750 MB of memory 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 1864.1509 10284.8282 6892.4454 85.8703 -67816.9431 -491.6615 0.0000 0.0000 22088.7224 -27092.5873 312.1469 -49181.3097 -26822.1439 309.9041 490.7370 544.5782 310988.0811 44.1162 44.0305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 REASSIGNING VELOCITIES AT STEP 50500 TO 310 KELVIN. PRESSURE: 50500 -483.765 194.927 -38.6396 194.927 599.776 334.559 -38.6396 334.559 -795.483 GPRESSURE: 50500 -470.073 269.51 -135.894 74.6752 580.162 284.319 22.0992 241.163 -729.66 PRESSAVG: 50500 -21.0745 46.0429 33.6683 46.0429 7.08036 54.3037 33.6683 54.3037 7.5254 GPRESSAVG: 50500 -19.398 46.4721 33.4913 46.4412 7.65471 52.8416 32.248 54.1853 7.71086 TIMING: 50500 CPU: 440.599, 0.00856502/step Wall: 440.599, 0.00856502/step, 0.117769 hours remaining, 3820.718750 MB of memory in use. ENERGY: 50500 1830.9215 10449.1906 6884.1336 72.1097 -67587.0914 -750.8036 0.0000 0.0000 22040.5447 -27060.9950 311.4661 -49101.5398 -26886.3474 310.8518 -226.4907 -206.5237 312361.7475 -2.1563 -1.3442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 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 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 -65.9575 -212.003 201.57 -212.003 -293.48 -154.06 201.57 -154.06 -45.475 GPRESSURE: 51000 -67.5026 -29.0823 313.484 -104.773 -407.691 -47.0071 354.969 -80.2737 119.126 PRESSAVG: 51000 -101.095 62.1826 -70.1908 62.1826 -44.6165 22.9267 -70.1908 22.9267 7.70756 GPRESSAVG: 51000 -99.3593 64.9747 -69.5288 62.4785 -45.6636 21.8087 -68.4211 22.3915 7.45301 TIMING: 51000 CPU: 444.956, 0.00871392/step Wall: 444.956, 0.00871392/step, 0.118606 hours remaining, 3820.718750 MB of memory in use. ENERGY: 51000 1847.3482 10293.6105 6895.0378 81.1039 -67806.2461 -634.2685 0.0000 0.0000 21998.4773 -27324.9369 310.8716 -49323.4143 -27182.6659 310.8004 -134.9708 -118.6895 311388.7638 -46.0014 -45.8566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 449.511 LDB: ============== END OF LOAD BALANCING =============== 449.511 LDB: =============== DONE WITH MIGRATION ================ 449.512 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 449.859 LDB: Largest compute 128 load 0.039857 is 13.1% of average load 0.303154 LDB: Average compute 0.010268 is 3.4% of average load 0.303154 LDB: TIME 449.863 LOAD: AVG 0.303154 MAX 0.327126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.72 MB LDB: TIME 449.864 LOAD: AVG 0.303154 MAX 0.327126 PROXIES: TOTAL 1125 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3820.72 MB LDB: TIME 449.867 LOAD: AVG 0.303154 MAX 0.319857 PROXIES: TOTAL 1124 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3820.72 MB LDB: ============== END OF LOAD BALANCING =============== 449.87 LDB: =============== DONE WITH MIGRATION ================ 449.872 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 51500 TO 310 KELVIN. PRESSURE: 51500 233.373 -62.4425 352.132 -62.4425 300.618 4.19837 352.132 4.19837 143.749 GPRESSURE: 51500 258.797 -125.397 281.375 -64.4346 201.71 2.41493 395.559 161.435 191.589 PRESSAVG: 51500 -113.337 -30.4084 -7.65225 -30.4084 72.887 77.911 -7.65225 77.911 9.40533 GPRESSAVG: 51500 -112.312 -34.1253 -6.49906 -30.5331 70.9933 78.6934 -7.51453 78.5429 10.0106 TIMING: 51500 CPU: 449.268, 0.00862386/step Wall: 449.268, 0.00862386/step, 0.116183 hours remaining, 3820.718750 MB of memory in use. ENERGY: 51500 1862.9382 10384.9567 6876.7788 81.0048 -67753.8867 -817.2199 0.0000 0.0000 21966.2804 -27399.1476 310.4166 -49365.4280 -27281.0082 309.7245 225.9134 217.3654 310378.3167 -10.3481 -10.4360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 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 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 -333.756 85.3278 57.6031 85.3278 -564.944 -44.075 57.6031 -44.075 -299.093 GPRESSURE: 52000 -268.524 -42.9854 -18.7798 97.1429 -543.833 -208.152 26.4483 -268.945 -340.624 PRESSAVG: 52000 -97.1998 33.8063 -6.95151 33.8063 -85.2897 55.2712 -6.95151 55.2712 -2.21352 GPRESSAVG: 52000 -96.9941 33.4371 -7.39686 33.2537 -82.4582 54.5867 -9.13964 54.3312 -2.1915 TIMING: 52000 CPU: 453.664, 0.00879059/step Wall: 453.664, 0.00879059/step, 0.117208 hours remaining, 3820.718750 MB of memory in use. ENERGY: 52000 1895.3338 10353.9106 6942.3656 100.4987 -67503.0375 -746.4147 0.0000 0.0000 22006.9918 -26950.3518 310.9919 -48957.3436 -26650.0485 309.4568 -399.2643 -384.3268 311466.5284 -61.5677 -60.5479 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 133.661 -71.8046 -326.069 -71.8046 218.071 -42.0328 -326.069 -42.0328 512.936 GPRESSURE: 52500 103.161 51.2819 -242.226 58.8457 406.047 -203.674 -256.684 14.7563 465.812 PRESSAVG: 52500 -40.8902 44.8076 21.5371 44.8076 -27.8805 2.03268 21.5371 2.03268 -0.599623 GPRESSAVG: 52500 -39.8387 44.4938 22.0757 43.7754 -29.5265 2.20297 21.4311 1.9984 0.186121 TIMING: 52500 CPU: 458.04, 0.00875319/step Wall: 458.04, 0.00875319/step, 0.115494 hours remaining, 3820.718750 MB of memory in use. ENERGY: 52500 1889.6082 10396.9088 6855.8879 80.4262 -67859.6790 -530.7731 0.0000 0.0000 22005.1205 -27162.5004 310.9655 -49167.6209 -26934.8335 311.2068 288.2228 325.0066 310729.6178 -23.1234 -23.0597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 463.453 LDB: ============== END OF LOAD BALANCING =============== 463.453 LDB: =============== DONE WITH MIGRATION ================ 463.454 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 463.802 LDB: Largest compute 1216 load 0.039728 is 13.1% of average load 0.302770 LDB: Average compute 0.010268 is 3.4% of average load 0.302770 LDB: TIME 463.805 LOAD: AVG 0.30277 MAX 0.332537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.72 MB LDB: TIME 463.808 LOAD: AVG 0.30277 MAX 0.332537 PROXIES: TOTAL 1124 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3820.72 MB LDB: TIME 463.81 LOAD: AVG 0.30277 MAX 0.319359 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3820.72 MB LDB: ============== END OF LOAD BALANCING =============== 463.812 LDB: =============== DONE WITH MIGRATION ================ 463.815 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53000 TO 310 KELVIN. PRESSURE: 53000 -218.452 42.8121 82.8389 42.8121 -475.199 -71.1637 82.8389 -71.1637 40.993 GPRESSURE: 53000 9.02668 36.4606 48.1527 227.868 -441.065 -83.5542 -6.09801 174.6 -124.195 PRESSAVG: 53000 -22.5997 -42.9213 3.99916 -42.9213 -102.721 37.126 3.99916 37.126 15.8408 GPRESSAVG: 53000 -23.0836 -46.7503 1.47905 -44.1269 -103.398 35.6052 2.2514 40.6232 15.4406 TIMING: 53000 CPU: 462.367, 0.00865292/step Wall: 462.367, 0.00865292/step, 0.112969 hours remaining, 3820.718750 MB of memory in use. ENERGY: 53000 1855.1522 10205.8465 6911.4318 89.8293 -67876.3198 -566.2287 0.0000 0.0000 21990.6793 -27389.6095 310.7614 -49380.2888 -27072.6040 309.5852 -217.5526 -185.4113 310682.7063 -36.4935 -37.0137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 -806.208 -71.6046 -176.914 -71.6046 -219.792 277.749 -176.914 277.749 -560.061 GPRESSURE: 53500 -568.685 132.886 -338.729 -220.05 -361.237 187.411 -92.0048 112.82 -589.36 PRESSAVG: 53500 -175.148 41.2374 23.2145 41.2374 -109.305 18.9887 23.2145 18.9887 15.3723 GPRESSAVG: 53500 -175.701 40.031 21.3143 41.2154 -111.171 19.2312 23.4034 18.8261 16.2381 TIMING: 53500 CPU: 466.667, 0.00860075/step Wall: 466.667, 0.00860075/step, 0.111093 hours remaining, 3820.718750 MB of memory in use. ENERGY: 53500 1894.4935 10404.0961 6891.1017 66.8914 -67284.7380 -1026.1780 0.0000 0.0000 21986.3099 -27068.0235 310.6996 -49054.3334 -26865.3405 309.9765 -528.6873 -506.4273 311648.9320 -89.6935 -90.2114 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 -568.886 -18.8875 -9.01498 -18.8875 35.3723 -166.615 -9.01498 -166.615 -679.033 GPRESSURE: 54000 -409.719 49.1046 137.682 3.70758 -16.3573 -87.2574 123.093 -178.664 -687.764 PRESSAVG: 54000 -142.944 -11.0225 56.3855 -11.0225 -25.5825 26.2248 56.3855 26.2248 13.5304 GPRESSAVG: 54000 -141.375 -12.5506 57.9266 -10.9278 -26.7441 27.5891 56.321 29.1119 12.1616 TIMING: 54000 CPU: 470.968, 0.00860146/step Wall: 470.968, 0.00860146/step, 0.109908 hours remaining, 3820.718750 MB of memory in use. ENERGY: 54000 1830.8817 10288.9687 6927.2922 77.0585 -67427.6165 -680.8854 0.0000 0.0000 21867.6611 -27116.6398 309.0230 -48984.3009 -27012.9462 311.0779 -404.1822 -371.2802 312147.2749 -51.6653 -51.9860 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 -633.51 -118.503 178.687 -118.503 -491.943 285.939 178.687 285.939 -1148.31 GPRESSURE: 54500 -454.529 -113.314 190.92 -112.841 -416.052 265.79 56.3661 321.096 -1271.03 PRESSAVG: 54500 -110.11 37.0321 64.6018 37.0321 -107.812 60.3283 64.6018 60.3283 3.19516 GPRESSAVG: 54500 -109.749 37.3417 66.2471 36.0627 -106.375 60.4613 64.2971 60.218 4.31997 TIMING: 54500 CPU: 475.287, 0.00863776/step Wall: 475.287, 0.00863776/step, 0.109172 hours remaining, 3820.718750 MB of memory in use. ENERGY: 54500 1901.9190 10269.1918 6825.6865 86.5511 -67613.0185 -624.9577 0.0000 0.0000 21924.8766 -27229.7512 309.8315 -49154.6278 -27083.8908 310.1185 -757.9214 -713.8700 311807.0982 -71.5754 -70.6012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 477.264 LDB: ============== END OF LOAD BALANCING =============== 477.264 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 477.267 LDB: ============= START OF LOAD BALANCING ============== 477.608 LDB: Largest compute 586 load 0.039231 is 13.1% of average load 0.299939 LDB: Average compute 0.010239 is 3.4% of average load 0.299939 LDB: TIME 477.611 LOAD: AVG 0.299939 MAX 0.333036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.72 MB LDB: TIME 477.613 LOAD: AVG 0.299939 MAX 0.333036 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3820.72 MB LDB: TIME 477.618 LOAD: AVG 0.299939 MAX 0.31624 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3820.72 MB LDB: ============== END OF LOAD BALANCING =============== 477.62 LDB: =============== DONE WITH MIGRATION ================ 477.622 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 20.9943 -19.5401 -67.1674 -19.5401 -214.653 423.162 -67.1674 423.162 188.025 GPRESSURE: 55000 6.97854 -108.888 -96.6106 -47.8213 -245.675 342.384 -6.41984 328.008 250.061 PRESSAVG: 55000 -25.122 -20.9555 77.6567 -20.9555 -88.2774 28.0008 77.6567 28.0008 1.6705 GPRESSAVG: 55000 -23.8197 -21.8524 75.9575 -19.713 -86.7307 24.4527 77.3761 27.047 1.77753 TIMING: 55000 CPU: 479.612, 0.00864993/step Wall: 479.612, 0.00864993/step, 0.108124 hours remaining, 3820.718750 MB of memory 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 1806.5668 10336.1537 6828.7688 79.8660 -67451.2905 -820.2464 0.0000 0.0000 21838.6963 -27381.4855 308.6136 -49220.1817 -27264.0858 310.2538 -1.8777 3.7881 310995.7229 -37.2430 -36.2576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 REASSIGNING VELOCITIES AT STEP 55500 TO 310 KELVIN. PRESSURE: 55500 126.167 -237.365 17.43 -237.365 -207.107 226.16 17.43 226.16 -454.842 GPRESSURE: 55500 68.04 -310.542 -144.718 -209.881 -237.838 26.011 88.5151 106.582 -287.847 PRESSAVG: 55500 -81.8184 -2.16994 36.383 -2.16994 -74.0912 1.64496 36.383 1.64496 7.23566 GPRESSAVG: 55500 -81.6339 -4.14532 35.4472 -2.36779 -73.7947 2.48033 35.9804 -0.340729 6.62035 TIMING: 55500 CPU: 483.921, 0.00861991/step Wall: 483.921, 0.00861991/step, 0.106552 hours remaining, 3820.718750 MB of memory in use. ENERGY: 55500 1852.3241 10287.9103 6848.9620 90.8794 -67782.1581 -599.9146 0.0000 0.0000 21866.8321 -27435.1649 309.0112 -49301.9970 -27306.4067 309.7075 -178.5941 -152.5484 310268.0430 -49.5580 -49.6027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55500 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 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 165.53 113.381 192.316 113.381 -169.866 -26.8993 192.316 -26.8993 211.71 GPRESSURE: 56000 221.392 110.101 290.496 -113.924 -16.6435 15.611 123.499 -142.732 148.479 PRESSAVG: 56000 -20.96 35.7195 67.7071 35.7195 -73.2544 26.5379 67.7071 26.5379 -3.55669 GPRESSAVG: 56000 -20.0532 33.8618 68.7907 38.2067 -73.5386 27.7449 66.46 24.7305 -4.93813 TIMING: 56000 CPU: 488.26, 0.00867793/step Wall: 488.26, 0.00867793/step, 0.106064 hours remaining, 3820.718750 MB of memory in use. ENERGY: 56000 1862.9608 10355.5459 6803.0354 84.3974 -67730.9687 -662.2026 0.0000 0.0000 22023.1453 -27264.0865 311.2202 -49287.2318 -27056.5658 309.9575 69.1251 117.7426 311118.7856 -32.5904 -32.8433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 491.1 LDB: ============== END OF LOAD BALANCING =============== 491.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 491.103 LDB: ============= START OF LOAD BALANCING ============== 491.444 LDB: Largest compute 1216 load 0.043141 is 14.4% of average load 0.299899 LDB: Average compute 0.010234 is 3.4% of average load 0.299899 LDB: TIME 491.448 LOAD: AVG 0.299899 MAX 0.325148 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.72 MB LDB: TIME 491.45 LOAD: AVG 0.299899 MAX 0.325148 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3820.72 MB LDB: TIME 491.452 LOAD: AVG 0.299899 MAX 0.316054 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3820.72 MB LDB: ============== END OF LOAD BALANCING =============== 491.455 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 491.459 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 -316.036 -137.575 170.564 -137.575 206.166 26.8534 170.564 26.8534 -145.698 GPRESSURE: 56500 -235.802 -289.918 246.295 -143.072 160.95 166.389 23.2735 -232.584 -93.0825 PRESSAVG: 56500 -74.6809 -1.5225 36.1851 -1.5225 -38.7287 40.864 36.1851 40.864 -0.770581 GPRESSAVG: 56500 -74.3127 -3.30394 37.1837 1.03586 -37.0929 42.1193 37.8286 40.7297 -1.21593 TIMING: 56500 CPU: 492.596, 0.00867086/step Wall: 492.596, 0.00867086/step, 0.104773 hours remaining, 3820.718750 MB of memory in use. ENERGY: 56500 1901.2071 10369.9479 6867.2868 81.4948 -67823.3797 -478.8209 0.0000 0.0000 21894.8316 -27187.4325 309.4069 -49082.2641 -27103.1204 311.6650 -85.1893 -55.9780 311396.6415 -38.0601 -37.5405 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 -537.784 236.958 664.156 236.958 -373.55 -287.074 664.156 -287.074 -159.476 GPRESSURE: 57000 -445.81 62.2562 500.208 105.285 -373.241 -327.759 620.59 -261.776 -170.557 PRESSAVG: 57000 -127.392 -17.5961 7.10907 -17.5961 -102.417 -11.8501 7.10907 -11.8501 9.26372 GPRESSAVG: 57000 -127.923 -16.5785 6.54513 -17.4836 -102.198 -9.98931 4.62616 -11.5545 10.495 TIMING: 57000 CPU: 496.919, 0.00864695/step Wall: 496.919, 0.00864695/step, 0.103283 hours remaining, 3820.718750 MB of memory in use. ENERGY: 57000 1884.9750 10349.5051 6836.5782 80.6745 -67731.3045 -724.3822 0.0000 0.0000 21897.3162 -27406.6377 309.4420 -49303.9539 -27312.1920 310.7289 -356.9364 -329.8695 312314.5492 -73.5152 -73.2087 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 -131.776 3.77582 134.549 3.77582 62.7044 -501.221 134.549 -501.221 606.817 GPRESSURE: 57500 -146.867 -0.760877 90.6733 -39.2807 39.666 -373.516 53.7336 -601.091 755.036 PRESSAVG: 57500 -130.158 61.3051 15.5742 61.3051 -146.346 23.3658 15.5742 23.3658 6.52289 GPRESSAVG: 57500 -130.188 61.1288 15.8134 60.8888 -146.946 22.8147 15.0257 21.9633 6.10663 TIMING: 57500 CPU: 501.28, 0.00872093/step Wall: 501.28, 0.00872093/step, 0.102955 hours remaining, 3826.718750 MB of memory in use. ENERGY: 57500 1873.7243 10365.1916 6875.4725 79.0525 -67833.0545 -523.8790 0.0000 0.0000 21972.9265 -27190.5661 310.5105 -49163.4926 -26940.5828 309.1187 179.2485 215.9451 310885.6049 -89.9938 -90.3424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 504.98 LDB: ============== END OF LOAD BALANCING =============== 504.98 LDB: =============== DONE WITH MIGRATION ================ 504.981 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 505.319 LDB: Largest compute 1216 load 0.043077 is 14.4% of average load 0.299731 LDB: Average compute 0.010252 is 3.4% of average load 0.299731 LDB: TIME 505.323 LOAD: AVG 0.299731 MAX 0.322357 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.72 MB LDB: TIME 505.324 LOAD: AVG 0.299731 MAX 0.322357 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3826.72 MB LDB: TIME 505.327 LOAD: AVG 0.299731 MAX 0.316021 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3826.72 MB LDB: ============== END OF LOAD BALANCING =============== 505.329 LDB: =============== DONE WITH MIGRATION ================ 505.331 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 -563.365 -188.588 67.179 -188.588 -331.779 -173.206 67.179 -173.206 -82.1337 GPRESSURE: 58000 -418.996 -136.109 47.9656 -172.623 -399.197 -268.352 193.453 -55.0707 -120.221 PRESSAVG: 58000 43.3471 -6.24931 -41.7367 -6.24931 -87.7307 29.1847 -41.7367 29.1847 11.0719 GPRESSAVG: 58000 42.649 -5.33308 -40.3109 -7.25624 -85.0875 27.9402 -39.7258 29.9515 11.0315 TIMING: 58000 CPU: 505.615, 0.0086702/step Wall: 505.615, 0.0086702/step, 0.101152 hours remaining, 3826.718750 MB of memory in use. ENERGY: 58000 1909.5422 10379.9430 6908.1826 98.2700 -68033.9096 -598.5853 0.0000 0.0000 21971.1897 -27365.3674 310.4860 -49336.5571 -27244.7058 310.9217 -325.7594 -312.8050 310458.0552 -11.1039 -10.4690 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 -466.802 -343.755 65.4547 -343.755 -216.746 -166.547 65.4547 -166.547 -778.303 GPRESSURE: 58500 -479.353 -401.74 105.227 -244.796 -182.899 -113 -89.9883 4.8651 -746.295 PRESSAVG: 58500 -73.781 -5.27245 36.6974 -5.27245 -30.8223 11.8508 36.6974 11.8508 -12.0727 GPRESSAVG: 58500 -73.6704 -5.41136 36.3366 -3.79551 -30.6855 11.4473 35.6157 11.4971 -13.9795 TIMING: 58500 CPU: 510.048, 0.00886626/step Wall: 510.048, 0.00886626/step, 0.102208 hours remaining, 3826.718750 MB of memory in use. ENERGY: 58500 1885.0362 10241.3583 6862.0855 87.6532 -67673.5473 -821.4280 0.0000 0.0000 21918.8456 -27499.9965 309.7463 -49418.8421 -27299.5664 309.0271 -487.2835 -469.5154 310295.3099 -38.8920 -39.4452 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 -91.2057 -213.192 63.4024 -213.192 -158.918 117.168 63.4024 117.168 512.514 GPRESSURE: 59000 -105.919 -147.499 44.0637 -76.3865 -94.0941 115.186 129.182 10.685 554.44 PRESSAVG: 59000 -39.321 -68.5868 38.4835 -68.5868 18.9388 57.5281 38.4835 57.5281 2.49791 GPRESSAVG: 59000 -37.6775 -69.7287 36.6697 -67.6208 18.5229 56.1784 38.1674 58.193 3.72369 TIMING: 59000 CPU: 514.419, 0.0087416/step Wall: 514.419, 0.00874159/step, 0.099557 hours remaining, 3826.718750 MB of memory in use. ENERGY: 59000 1866.6469 10207.6342 6913.1170 89.0320 -67791.6444 -762.9196 0.0000 0.0000 22119.6301 -27358.5038 312.5837 -49478.1340 -27043.1305 308.1801 87.4635 118.1425 310811.3375 -5.9615 -5.1436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 518.994 LDB: ============== END OF LOAD BALANCING =============== 518.994 LDB: =============== DONE WITH MIGRATION ================ 518.995 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 519.34 LDB: Largest compute 1216 load 0.040878 is 13.6% of average load 0.300259 LDB: Average compute 0.010278 is 3.4% of average load 0.300259 LDB: TIME 519.344 LOAD: AVG 0.300259 MAX 0.328916 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.72 MB LDB: TIME 519.346 LOAD: AVG 0.300259 MAX 0.328916 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3826.72 MB LDB: TIME 519.35 LOAD: AVG 0.300259 MAX 0.316644 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3826.72 MB LDB: ============== END OF LOAD BALANCING =============== 519.352 LDB: =============== DONE WITH MIGRATION ================ 519.355 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 59500 WRITING COORDINATES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 59500 TO 310 KELVIN. PRESSURE: 59500 428.564 -38.8304 150.273 -38.8304 392.676 13.2045 150.273 13.2045 105.226 GPRESSURE: 59500 530.269 -55.3623 144.342 0.351147 369.642 69.7674 292.462 150.795 110.844 PRESSAVG: 59500 -84.2893 -48.4752 -12.2817 -48.4752 44.3669 -44.7965 -12.2817 -44.7965 -2.01365 GPRESSAVG: 59500 -82.3227 -49.9066 -11.0456 -48.5904 42.9718 -45.0709 -12.077 -41.1109 -0.446495 TIMING: 59500 CPU: 518.784, 0.00872994/step Wall: 518.784, 0.00872994/step, 0.0982118 hours remaining, 3826.718750 MB of memory in use. ENERGY: 59500 1873.8056 10319.6805 6825.1527 89.8480 -67878.5034 -454.6180 0.0000 0.0000 22010.3957 -27214.2388 311.0400 -49224.6346 -26997.4844 310.4890 308.8220 336.9182 310305.8462 -13.9787 -13.2658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 WRITING COORDINATES TO DCD FILE AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 60000 TO 310 KELVIN. PRESSURE: 60000 -457.15 90.1881 -230.732 90.1881 -311.885 55.1314 -230.732 55.1314 -181.717 GPRESSURE: 60000 -376.073 45.3519 -249.246 227.858 -269.58 -276.185 -100.693 -115.674 -302.215 PRESSAVG: 60000 -93.0972 -57.293 -28.592 -57.293 -23.966 6.98091 -28.592 6.98091 0.776669 GPRESSAVG: 60000 -93.7897 -57.2812 -28.6306 -55.4039 -23.8813 7.37934 -26.6213 6.77926 1.38199 TIMING: 60000 CPU: 523.152, 0.00873593/step Wall: 523.152, 0.00873593/step, 0.0970658 hours remaining, 3832.718750 MB of memory 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 1837.7326 10402.5398 6870.4563 80.8327 -67827.7645 -621.2727 0.0000 0.0000 22193.6579 -27063.8178 313.6298 -49257.4757 -26778.0924 310.2471 -316.9170 -315.9562 312581.8309 -38.7622 -38.7630 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 -102.495 37.5658 -278.814 37.5658 151.676 -38.2699 -278.814 -38.2699 259.451 GPRESSURE: 60500 -34.0565 121.616 -123.294 3.2413 55.6844 -77.2997 -346.28 148.93 304.475 PRESSAVG: 60500 -71.8632 -26.4476 -35.4718 -26.4476 16.9179 12.7652 -35.4718 12.7652 1.81875 GPRESSAVG: 60500 -73.1128 -28.7052 -34.3216 -27.743 16.1196 11.4027 -35.2722 10.3708 2.64709 TIMING: 60500 CPU: 527.494, 0.00868507/step Wall: 527.494, 0.00868507/step, 0.0952945 hours remaining, 3832.718750 MB of memory in use. ENERGY: 60500 1888.8412 10318.5165 6839.6656 76.1242 -67751.7518 -573.7196 0.0000 0.0000 22045.8104 -27156.5135 311.5405 -49202.3239 -26965.3372 311.2786 102.8774 108.7011 313456.7917 -17.7088 -18.1154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 532.95 LDB: ============== END OF LOAD BALANCING =============== 532.95 LDB: =============== DONE WITH MIGRATION ================ 532.951 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 533.302 LDB: Largest compute 586 load 0.040688 is 13.4% of average load 0.302995 LDB: Average compute 0.010233 is 3.4% of average load 0.302995 LDB: TIME 533.305 LOAD: AVG 0.302995 MAX 0.329254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.72 MB LDB: TIME 533.307 LOAD: AVG 0.302995 MAX 0.329254 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3832.72 MB LDB: TIME 533.311 LOAD: AVG 0.302995 MAX 0.319676 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3832.72 MB LDB: ============== END OF LOAD BALANCING =============== 533.314 LDB: =============== DONE WITH MIGRATION ================ 533.316 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 -419.686 100.587 95.7067 100.587 -559.335 67.1458 95.7067 67.1458 56.7807 GPRESSURE: 61000 -421.6 97.9769 125.537 -25.551 -558.417 -101.09 96.1332 18.8485 79.7066 PRESSAVG: 61000 -158.134 -7.58313 -22.8156 -7.58313 -47.9131 -16.4678 -22.8156 -16.4678 4.40827 GPRESSAVG: 61000 -156.112 -9.14069 -20.5369 -8.71991 -48.1915 -15.1388 -25.6226 -15.7235 5.31002 TIMING: 61000 CPU: 531.871, 0.0087539/step Wall: 531.871, 0.0087539/step, 0.0948339 hours remaining, 3832.718750 MB of memory in use. ENERGY: 61000 1842.7247 10354.0535 6797.3381 73.4943 -67517.3310 -792.2287 0.0000 0.0000 21871.5691 -27370.3799 309.0782 -49241.9490 -27261.1442 309.9538 -307.4133 -300.1035 312212.1572 -67.2130 -66.3312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 REASSIGNING VELOCITIES AT STEP 61500 TO 310 KELVIN. PRESSURE: 61500 388.221 -76.5098 -54.3384 -76.5098 -319.569 242.66 -54.3384 242.66 -69.4417 GPRESSURE: 61500 401.857 21.7807 -28.5591 -81.2255 -316.447 221.369 -182.409 174.673 41.531 PRESSAVG: 61500 -53.357 -33.8743 -14.8671 -33.8743 -97.683 -10.3041 -14.8671 -10.3041 -13.5839 GPRESSAVG: 61500 -52.2813 -33.0282 -14.829 -32.0129 -99.4558 -7.64317 -13.0377 -9.85298 -11.3959 TIMING: 61500 CPU: 536.17, 0.00859705/step Wall: 536.17, 0.00859705/step, 0.0919407 hours remaining, 3832.718750 MB of memory in use. ENERGY: 61500 1920.7188 10262.3387 6789.2268 85.0363 -67869.6319 -503.0896 0.0000 0.0000 21984.7376 -27330.6633 310.6774 -49315.4009 -27068.9964 309.0241 -0.2631 42.3135 311140.6873 -54.8746 -54.3777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61500 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 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 -306.55 11.2272 -18.8935 11.2272 -68.6498 246.418 -18.8935 246.418 549.052 GPRESSURE: 62000 -219.363 -97.0934 70.5722 -58.4743 -2.78001 161.918 -115.124 260.252 427.402 PRESSAVG: 62000 -43.4487 -46.702 -24.599 -46.702 -100.872 9.05532 -24.599 9.05532 -1.19584 GPRESSAVG: 62000 -43.3103 -46.2186 -24.6262 -46.355 -100.289 8.63105 -22.9736 9.45814 -1.89022 TIMING: 62000 CPU: 540.528, 0.00871678/step Wall: 540.528, 0.00871678/step, 0.0920104 hours remaining, 3832.718750 MB of memory in use. ENERGY: 62000 1908.6293 10358.5911 6870.5455 94.6203 -68043.0985 -512.9319 0.0000 0.0000 22059.4625 -27264.1818 311.7334 -49323.6442 -27053.4698 310.7942 57.9508 68.4197 311681.6036 -48.5055 -48.4966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 REASSIGNING VELOCITIES AT STEP 62500 TO 310 KELVIN. PRESSURE: 62500 699.211 -238.077 1.94167 -238.077 -214.009 92.7508 1.94167 92.7508 -151.274 GPRESSURE: 62500 538.587 -229.159 51.0255 -252.022 -54.9167 22.2863 -56.1975 -22.8998 -144.906 PRESSAVG: 62500 -20.2151 -9.88822 26.6696 -9.88822 -0.100683 0.675541 26.6696 0.675541 6.26986 GPRESSAVG: 62500 -22.8528 -8.14132 26.7624 -11.0743 0.165298 1.8839 26.7749 -0.5334 8.80645 TIMING: 62500 CPU: 544.863, 0.00866977/step Wall: 544.863, 0.00866977/step, 0.0903101 hours remaining, 3832.718750 MB of memory in use. ENERGY: 62500 1901.8013 10249.5609 6842.2982 77.3753 -68102.1444 -402.3897 0.0000 0.0000 21933.0383 -27500.4601 309.9468 -49433.4984 -27356.4282 310.0693 111.3094 112.9215 310938.1256 -4.6820 -4.6270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 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 LDB: ============= START OF LOAD BALANCING ============== 546.951 LDB: ============== END OF LOAD BALANCING =============== 546.951 LDB: =============== DONE WITH MIGRATION ================ 546.952 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 547.307 LDB: Largest compute 1216 load 0.041045 is 13.6% of average load 0.301410 LDB: Average compute 0.010250 is 3.4% of average load 0.301410 LDB: TIME 547.31 LOAD: AVG 0.30141 MAX 0.339071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.72 MB LDB: TIME 547.312 LOAD: AVG 0.30141 MAX 0.339071 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3832.72 MB LDB: TIME 547.315 LOAD: AVG 0.30141 MAX 0.317919 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3832.72 MB LDB: ============== END OF LOAD BALANCING =============== 547.318 LDB: =============== DONE WITH MIGRATION ================ 547.32 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 20.978 -247.265 -535.216 -247.265 -26.7249 163.84 -535.216 163.84 -594.887 GPRESSURE: 63000 -35.0874 33.0857 -529.382 -99.9826 -87.9787 55.4793 -515.486 100.13 -489.709 PRESSAVG: 63000 -73.4432 18.7296 2.17337 18.7296 -170.228 -28.559 2.17337 -28.559 2.77014 GPRESSAVG: 63000 -74.9982 18.2809 3.11135 19.4096 -172.158 -31.4818 0.984419 -29.5604 3.4194 TIMING: 63000 CPU: 549.304, 0.00888223/step Wall: 549.304, 0.00888223/step, 0.0912896 hours remaining, 3832.718750 MB of memory in use. ENERGY: 63000 1855.4985 10473.5982 6885.4547 73.9189 -67809.6925 -490.9503 0.0000 0.0000 21853.5468 -27158.6257 308.8235 -49012.1725 -27000.7049 309.5828 -200.2111 -204.2582 311036.0017 -80.3004 -81.2457 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 123.354 31.9296 -223.471 31.9296 203.733 -11.1754 -223.471 -11.1754 -293.422 GPRESSURE: 63500 357.104 -86.5752 -204.003 -57.6284 55.359 16.0453 -18.3987 -77.849 -329.392 PRESSAVG: 63500 -35.9315 37.5914 31.9037 37.5914 -115.747 -39.199 31.9037 -39.199 0.40274 GPRESSAVG: 63500 -32.8706 36.7176 32.0041 37.9228 -115.997 -39.306 31.7871 -39.9276 -1.66349 TIMING: 63500 CPU: 553.644, 0.00867983/step Wall: 553.644, 0.00867983/step, 0.0880038 hours remaining, 3832.718750 MB of memory in use. ENERGY: 63500 1860.7226 10267.9791 6834.1444 87.8027 -67771.6178 -569.3305 0.0000 0.0000 21796.3868 -27493.9126 308.0157 -49290.2994 -27350.1558 309.9027 11.2216 27.6903 311265.1086 -50.4252 -50.1771 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 348.156 112.947 -74.5093 112.947 -432.795 43.1205 -74.5093 43.1205 342.677 GPRESSURE: 64000 464.855 82.068 -178.732 -134.642 -437.665 -75.9018 -65.728 -53.0136 218.503 PRESSAVG: 64000 54.7345 14.7738 51.5249 14.7738 -86.551 -27.3754 51.5249 -27.3754 -5.38081 GPRESSAVG: 64000 55.6118 15.0423 52.1902 13.3207 -85.9843 -25.6945 50.0495 -31.2042 -5.73817 TIMING: 64000 CPU: 558.111, 0.00893331/step Wall: 558.111, 0.00893331/step, 0.0893331 hours remaining, 3832.718750 MB of memory in use. ENERGY: 64000 1839.9564 10343.1166 6845.6892 79.4466 -67608.4314 -773.3265 0.0000 0.0000 21952.7951 -27320.7540 310.2260 -49273.5491 -27179.5390 309.1446 86.0125 81.8976 310363.7927 -12.3991 -12.0369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 560.949 LDB: ============== END OF LOAD BALANCING =============== 560.949 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 560.951 LDB: ============= START OF LOAD BALANCING ============== 561.296 LDB: Largest compute 1216 load 0.044020 is 14.7% of average load 0.299954 LDB: Average compute 0.010269 is 3.4% of average load 0.299954 LDB: TIME 561.3 LOAD: AVG 0.299954 MAX 0.326954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.72 MB LDB: TIME 561.302 LOAD: AVG 0.299954 MAX 0.326954 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3832.72 MB LDB: TIME 561.304 LOAD: AVG 0.299954 MAX 0.315171 PROXIES: TOTAL 1122 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3832.72 MB LDB: ============== END OF LOAD BALANCING =============== 561.307 LDB: =============== DONE WITH MIGRATION ================ 561.309 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 64500 TO 310 KELVIN. PRESSURE: 64500 -596.999 -452.951 430.876 -452.951 399.665 -227.497 430.876 -227.497 674.793 GPRESSURE: 64500 -474.774 -332.373 304.691 -349.19 416.169 -279.55 429.985 -54.6531 615.157 PRESSAVG: 64500 -20.2735 28.7334 42.9846 28.7334 -114.666 -25.3352 42.9846 -25.3352 3.26071 GPRESSAVG: 64500 -21.1844 28.7105 42.8279 29.6029 -114.313 -25.0948 44.6055 -23.8427 3.88624 TIMING: 64500 CPU: 562.43, 0.00863815/step Wall: 562.43, 0.00863815/step, 0.0851818 hours remaining, 3832.718750 MB of memory in use. ENERGY: 64500 1886.2753 10374.5952 6891.7484 90.0381 -67659.5485 -631.5649 0.0000 0.0000 21880.3361 -27168.1202 309.2021 -49048.4563 -27088.4721 311.0935 159.1531 185.5175 311091.4189 -43.8931 -43.8704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64500 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 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 -1041.64 -242.143 549.72 -242.143 449.851 -84.2673 549.72 -84.2673 -303.214 GPRESSURE: 65000 -1085.8 1.16735 414.044 -283.484 441.286 -121.526 449.77 11.029 -143.519 PRESSAVG: 65000 -35.9446 6.82423 14.4008 6.82423 33.6909 -33.3477 14.4008 -33.3477 20.1392 GPRESSAVG: 65000 -36.347 8.70436 17.7768 3.673 33.8274 -32.0395 13.2014 -33.3892 20.44 TIMING: 65000 CPU: 566.738, 0.00861652/step Wall: 566.738, 0.00861653/step, 0.0837718 hours remaining, 3832.718750 MB of memory 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 1866.0142 10436.2424 6886.0677 90.7642 -67654.9665 -765.7265 0.0000 0.0000 21915.3466 -27226.2578 309.6968 -49141.6044 -27062.3514 309.9913 -298.3359 -262.6793 311619.3673 5.9618 5.9735 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 88.5581 -174.609 580.568 -174.609 80.9635 -112.765 580.568 -112.765 135.812 GPRESSURE: 65500 139.721 -156.238 573.773 -246.668 49.8648 -30.8324 467.671 -164.486 235.771 PRESSAVG: 65500 -126.049 -0.0418641 51.9941 -0.0418641 -89.9007 -70.9633 51.9941 -70.9633 -1.95188 GPRESSAVG: 65500 -122.99 0.328743 51.3594 1.34023 -89.094 -69.0589 53.0768 -71.012 -1.85536 TIMING: 65500 CPU: 571.084, 0.00869123/step Wall: 571.084, 0.00869123/step, 0.083291 hours remaining, 3832.718750 MB of memory in use. ENERGY: 65500 1895.2689 10380.7235 6861.8410 84.5664 -68096.1729 -246.3680 0.0000 0.0000 22068.7133 -27051.4278 311.8641 -49120.1411 -26776.1864 310.0743 101.7778 141.7855 312127.6718 -72.6338 -71.3130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 574.892 LDB: ============== END OF LOAD BALANCING =============== 574.892 LDB: =============== DONE WITH MIGRATION ================ 574.893 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 575.239 LDB: Largest compute 128 load 0.042587 is 14.3% of average load 0.298567 LDB: Average compute 0.010174 is 3.4% of average load 0.298567 LDB: TIME 575.242 LOAD: AVG 0.298567 MAX 0.333998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.72 MB LDB: TIME 575.244 LOAD: AVG 0.298567 MAX 0.333998 PROXIES: TOTAL 1122 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3832.72 MB LDB: TIME 575.247 LOAD: AVG 0.298567 MAX 0.314841 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3832.72 MB LDB: ============== END OF LOAD BALANCING =============== 575.25 LDB: =============== DONE WITH MIGRATION ================ 575.252 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 -213.392 -229.917 -412.497 -229.917 156.318 37.976 -412.497 37.976 -46.2384 GPRESSURE: 66000 -100.017 -157.216 -224.456 -123.787 171.049 -114.372 -337.781 61.1654 -20.2882 PRESSAVG: 66000 -267.203 -23.9857 20.26 -23.9857 -203.021 56.4976 20.26 56.4976 1.4081 GPRESSAVG: 66000 -265.58 -21.3916 19.5581 -23.6322 -202.551 57.5738 19.8257 56.3353 0.324168 TIMING: 66000 CPU: 575.526, 0.00888382/step Wall: 575.526, 0.00888381/step, 0.0839027 hours remaining, 3832.718750 MB of memory in use. ENERGY: 66000 1825.3879 10285.8977 6883.7031 87.8005 -67486.1765 -708.1079 0.0000 0.0000 22064.6898 -27046.8053 311.8073 -49111.4951 -26873.8703 310.7257 -34.4373 16.9144 312361.2150 -156.2720 -155.9357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 REASSIGNING VELOCITIES AT STEP 66500 TO 310 KELVIN. PRESSURE: 66500 -87.4753 -98.0744 -344.898 -98.0744 -394.645 -195.458 -344.898 -195.458 194.47 GPRESSURE: 66500 -157.51 -153.642 -331.453 -106.101 -184.669 -155.452 -133.844 -141.067 86.4108 PRESSAVG: 66500 -61.8255 -36.0417 -30.7737 -36.0417 -34.2218 -31.8133 -30.7737 -31.8133 6.96616 GPRESSAVG: 66500 -62.5124 -36.871 -32.868 -34.398 -35.1886 -31.0979 -32.5537 -31.9637 7.14938 TIMING: 66500 CPU: 579.855, 0.00865963/step Wall: 579.855, 0.00865964/step, 0.0805827 hours remaining, 3832.718750 MB of memory in use. ENERGY: 66500 1890.5153 10324.4830 6916.2747 78.8370 -67593.1505 -560.2134 0.0000 0.0000 22087.5806 -26855.6732 312.1308 -48943.2538 -26619.4652 310.8962 -95.8836 -85.2558 312403.4783 -29.6937 -30.1839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 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 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 571.195 163.298 283.956 163.298 108.908 4.72491 283.956 4.72491 212.349 GPRESSURE: 67000 574.004 -131.463 297.016 232.824 28.3509 32.5683 259.956 -123.63 284.786 PRESSAVG: 67000 26.3545 21.1126 -30.0388 21.1126 -23.579 -4.50748 -30.0388 -4.50748 -16.925 GPRESSAVG: 67000 22.3059 21.4986 -30.7712 20.4677 -26.3067 -4.1515 -32.1323 -4.43002 -14.912 TIMING: 67000 CPU: 584.227, 0.00874224/step Wall: 584.227, 0.00874224/step, 0.0801372 hours remaining, 3832.718750 MB of memory in use. ENERGY: 67000 1850.4930 10390.3335 6891.7168 78.0549 -67621.8281 -549.1040 0.0000 0.0000 22096.9235 -26863.4104 312.2628 -48960.3338 -26700.8104 312.5190 297.4839 295.7138 311279.3568 -4.7165 -6.3043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 588.81 LDB: ============== END OF LOAD BALANCING =============== 588.811 LDB: =============== DONE WITH MIGRATION ================ 588.812 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 589.156 LDB: Largest compute 128 load 0.042040 is 13.9% of average load 0.301479 LDB: Average compute 0.010254 is 3.4% of average load 0.301479 LDB: TIME 589.159 LOAD: AVG 0.301479 MAX 0.330333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.72 MB LDB: TIME 589.162 LOAD: AVG 0.301479 MAX 0.330333 PROXIES: TOTAL 1123 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3832.72 MB LDB: TIME 589.164 LOAD: AVG 0.301479 MAX 0.317868 PROXIES: TOTAL 1122 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3832.72 MB LDB: ============== END OF LOAD BALANCING =============== 589.167 LDB: =============== DONE WITH MIGRATION ================ 589.17 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 22.2178 -208.617 133.597 -208.617 -32.5956 -222.648 133.597 -222.648 -74.5648 GPRESSURE: 67500 32.0072 -124.34 240.159 3.42831 16.2507 -200.173 -37.5369 -281.434 -39.0147 PRESSAVG: 67500 82.7667 -32.9139 -32.524 -32.9139 92.8896 4.7589 -32.524 4.7589 -0.732002 GPRESSAVG: 67500 82.775 -32.207 -32.4136 -35.5806 92.0943 5.49488 -31.5768 5.46213 -2.29084 TIMING: 67500 CPU: 588.588, 0.00872224/step Wall: 588.588, 0.00872224/step, 0.0787425 hours remaining, 3832.718750 MB of memory in use. ENERGY: 67500 1871.8939 10289.1176 6881.0564 86.0335 -67526.8625 -767.0245 0.0000 0.0000 22078.7411 -27087.0444 312.0058 -49165.7856 -27004.2982 310.9199 -28.3142 3.0810 310776.9219 58.3081 57.5262 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 -538.21 -51.6388 344.939 -51.6388 -363.194 -86.5177 344.939 -86.5177 -93.3811 GPRESSURE: 68000 -396.138 -112.722 95.2766 119.911 -456.161 -53.0801 214.179 37.8308 -124.501 PRESSAVG: 68000 -85.627 -21.3462 2.06078 -21.3462 -23.2637 -31.5168 2.06078 -31.5168 3.95422 GPRESSAVG: 68000 -87.2136 -21.6753 1.72077 -22.8901 -24.6056 -29.9289 0.0136696 -32.928 4.19673 TIMING: 68000 CPU: 593.014, 0.00885326/step Wall: 593.014, 0.00885326/step, 0.0786956 hours remaining, 3832.718750 MB of memory in use. ENERGY: 68000 1863.6001 10437.5016 6936.8733 83.7126 -67767.5176 -650.0568 0.0000 0.0000 21980.4497 -27115.4370 310.6168 -49095.8867 -27033.2713 311.1153 -331.5949 -325.6002 312646.8669 -34.9788 -35.8742 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 -534.18 303.798 -528.087 303.798 99.3364 -97.7938 -528.087 -97.7938 -529.058 GPRESSURE: 68500 -447.626 311.998 -584.389 212.199 -26.7402 73.486 -400.95 -172.222 -419.805 PRESSAVG: 68500 -95.3609 -31.5661 15.1718 -31.5661 7.33805 14.8819 15.1718 14.8819 11.5241 GPRESSAVG: 68500 -93.5269 -29.6712 16.0828 -31.0334 7.29355 15.0451 15.4906 13.9477 10.6631 TIMING: 68500 CPU: 597.342, 0.00865459/step Wall: 597.342, 0.00865459/step, 0.0757277 hours remaining, 3832.718750 MB of memory in use. ENERGY: 68500 1884.3297 10229.7549 6880.1888 78.0010 -67446.5991 -714.1416 0.0000 0.0000 21948.7429 -27139.7233 310.1688 -49088.4662 -26973.4085 311.9273 -321.3006 -298.0571 311434.7815 -25.4996 -25.1901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 602.796 LDB: ============== END OF LOAD BALANCING =============== 602.796 LDB: =============== DONE WITH MIGRATION ================ 602.797 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 603.143 LDB: Largest compute 1216 load 0.039227 is 13.1% of average load 0.300414 LDB: Average compute 0.010231 is 3.4% of average load 0.300414 LDB: TIME 603.145 LOAD: AVG 0.300414 MAX 0.323472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.72 MB LDB: TIME 603.148 LOAD: AVG 0.300414 MAX 0.323472 PROXIES: TOTAL 1122 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3832.72 MB LDB: TIME 603.151 LOAD: AVG 0.300414 MAX 0.316872 PROXIES: TOTAL 1121 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3832.72 MB LDB: ============== END OF LOAD BALANCING =============== 603.153 LDB: =============== DONE WITH MIGRATION ================ 603.155 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 22.5371 -205.895 261.968 -205.895 -556.668 139.553 261.968 139.553 148.809 GPRESSURE: 69000 52.7789 -154.361 378.163 -91.3064 -399.46 32.7718 364.511 316.12 158.983 PRESSAVG: 69000 -57.6919 -7.37883 10.1622 -7.37883 -33.9687 21.9331 10.1622 21.9331 6.77401 GPRESSAVG: 69000 -57.5939 -7.85455 9.64734 -5.43078 -33.5663 21.1063 9.489 22.9757 5.51481 TIMING: 69000 CPU: 601.71, 0.00873709/step Wall: 601.71, 0.00873709/step, 0.0752361 hours remaining, 3832.718750 MB of memory in use. ENERGY: 69000 1927.8189 10373.4220 6922.8737 96.3075 -67576.2079 -647.5337 0.0000 0.0000 22004.5036 -26898.8159 310.9568 -48903.3195 -26663.7117 311.0233 -128.4408 -62.5662 311294.1296 -28.2955 -28.5485 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 -357.631 -532.929 429.193 -532.929 -291.539 101.737 429.193 101.737 -571.952 GPRESSURE: 69500 -375.466 -386.26 358.941 -590.869 -211.715 149.948 339.402 175.216 -472.299 PRESSAVG: 69500 2.83554 -54.5737 48.4509 -54.5737 2.50232 -8.02084 48.4509 -8.02084 1.15862 GPRESSAVG: 69500 2.28323 -52.7303 47.3149 -56.7764 1.74955 -8.28009 47.826 -9.61892 1.9717 TIMING: 69500 CPU: 606.06, 0.00869892/step Wall: 606.06, 0.00869892/step, 0.0736992 hours remaining, 3832.718750 MB of memory in use. ENERGY: 69500 1850.6256 10340.6369 6889.2349 82.1433 -67663.8791 -716.0600 0.0000 0.0000 21996.6856 -27220.6128 310.8463 -49217.2984 -27026.0556 310.6583 -407.0409 -353.1598 311307.3646 2.1655 2.0015 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 -385.579 243.378 146.732 243.378 12.7375 -146.667 146.732 -146.667 470.366 GPRESSURE: 70000 -141.311 288 285.532 92.907 -199.952 -52.5252 84.8698 -242.728 456.369 PRESSAVG: 70000 -122.122 -5.92788 75.2222 -5.92788 -45.8943 -29.9157 75.2222 -29.9157 -7.03262 GPRESSAVG: 70000 -122.433 -6.05943 77.944 -5.59628 -43.5684 -30.3686 73.4838 -30.6392 -7.08711 TIMING: 70000 CPU: 610.377, 0.00863393/step Wall: 610.377, 0.00863393/step, 0.0719494 hours remaining, 3832.718750 MB of memory 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 1845.4441 10371.4754 6916.9359 84.5862 -67563.5004 -750.9045 0.0000 0.0000 22107.4712 -26988.4921 312.4118 -49095.9632 -26724.8814 309.5350 32.5080 38.3690 310928.4818 -58.3495 -57.6961 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 -25.8202 -189.305 -234.828 -189.305 -152.419 -1.47723 -234.828 -1.47723 -506.462 GPRESSURE: 70500 -51.3238 -30.6077 -145.521 -215.598 -223.245 -39.5111 -131.191 174.044 -327.254 PRESSAVG: 70500 45.7655 -48.7178 58.8815 -48.7178 -60.5197 45.8246 58.8815 45.8246 12.9624 GPRESSAVG: 70500 44.9393 -51.2882 57.5691 -49.0778 -60.6757 43.6338 58.5016 47.4032 12.696 TIMING: 70500 CPU: 614.868, 0.00898372/step Wall: 614.868, 0.00898372/step, 0.0736166 hours remaining, 3832.718750 MB of memory in use. ENERGY: 70500 1828.0438 10448.0677 6841.5492 85.3418 -67709.8351 -628.2163 0.0000 0.0000 21972.7937 -27162.2552 310.5086 -49135.0489 -27032.7969 312.2688 -228.2338 -200.6078 310428.6970 -0.5973 -1.0134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 616.842 LDB: ============== END OF LOAD BALANCING =============== 616.842 LDB: =============== DONE WITH MIGRATION ================ 616.843 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 617.188 LDB: Largest compute 1216 load 0.046748 is 15.5% of average load 0.300897 LDB: Average compute 0.010260 is 3.4% of average load 0.300897 LDB: TIME 617.191 LOAD: AVG 0.300897 MAX 0.334214 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.72 MB LDB: TIME 617.194 LOAD: AVG 0.300897 MAX 0.334214 PROXIES: TOTAL 1121 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3832.72 MB LDB: TIME 617.196 LOAD: AVG 0.300897 MAX 0.317046 PROXIES: TOTAL 1121 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3832.72 MB LDB: ============== END OF LOAD BALANCING =============== 617.199 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 617.203 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 182.102 211.887 355.828 211.887 -382.473 0.738279 355.828 0.738279 -1169.62 GPRESSURE: 71000 156.329 211.215 453.719 145.937 -367.651 38.9596 509.336 194.836 -1133.52 PRESSAVG: 71000 -98.358 -26.2735 54.8962 -26.2735 -134.933 -11.4917 54.8962 -11.4917 -17.0565 GPRESSAVG: 71000 -98.9705 -26.9055 53.5727 -29.5886 -133.629 -11.7329 54.9075 -12.1947 -17.6326 TIMING: 71000 CPU: 619.187, 0.00863793/step Wall: 619.187, 0.00863793/step, 0.0695833 hours remaining, 3832.718750 MB of memory in use. ENERGY: 71000 1891.9354 10392.6132 6854.4811 82.0072 -67787.9274 -803.9057 0.0000 0.0000 22157.6307 -27213.1654 313.1207 -49370.7961 -26964.9690 309.1600 -456.6639 -448.2798 311073.2237 -83.4492 -83.4108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 REASSIGNING VELOCITIES AT STEP 71500 TO 310 KELVIN. PRESSURE: 71500 -530.453 -515.137 282.583 -515.137 -248.532 -68.4257 282.583 -68.4257 -20.5138 GPRESSURE: 71500 -491.011 -267.831 242.833 -502.413 -347.515 -64.0915 300.849 31.8403 66.656 PRESSAVG: 71500 -74.301 -62.5423 20.1282 -62.5423 -13.6929 16.6872 20.1282 16.6872 6.82662 GPRESSAVG: 71500 -73.7084 -63.6851 21.7675 -62.4402 -12.5852 14.8394 20.2337 14.7315 5.68809 TIMING: 71500 CPU: 623.494, 0.00861383/step Wall: 623.494, 0.00861383/step, 0.0681928 hours remaining, 3832.718750 MB of memory in use. ENERGY: 71500 1873.5271 10367.9652 6874.8123 75.3351 -67570.6676 -841.1453 0.0000 0.0000 21795.4025 -27424.7709 308.0018 -49220.1733 -27398.0988 310.2792 -266.4996 -257.2902 311299.4022 -27.0558 -26.8685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 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 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 200.556 -114.557 312.034 -114.557 33.39 42.1431 312.034 42.1431 -665.007 GPRESSURE: 72000 262.439 68.5229 274.969 -48.6684 18.9904 58.5927 197.676 71.7815 -645.592 PRESSAVG: 72000 -87.5067 -68.2871 33.1032 -68.2871 -118.82 70.2916 33.1032 70.2916 -4.06799 GPRESSAVG: 72000 -87.7943 -69.543 32.1695 -69.3175 -119.421 69.7215 30.9495 70.2186 -5.40369 TIMING: 72000 CPU: 627.997, 0.00900611/step Wall: 627.997, 0.00900611/step, 0.0700475 hours remaining, 3832.718750 MB of memory in use. ENERGY: 72000 1875.1116 10487.8093 6826.5364 82.9765 -67525.8841 -666.4886 0.0000 0.0000 22016.3813 -26903.5576 311.1246 -48919.9389 -26662.0052 309.7446 -143.6868 -121.3878 311657.3019 -70.1315 -70.8729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 630.835 LDB: ============== END OF LOAD BALANCING =============== 630.836 LDB: =============== DONE WITH MIGRATION ================ 630.837 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 631.183 LDB: Largest compute 1216 load 0.041606 is 13.8% of average load 0.301498 LDB: Average compute 0.010230 is 3.4% of average load 0.301498 LDB: TIME 631.187 LOAD: AVG 0.301498 MAX 0.332258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.72 MB LDB: TIME 631.188 LOAD: AVG 0.301498 MAX 0.332258 PROXIES: TOTAL 1121 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3832.72 MB LDB: TIME 631.191 LOAD: AVG 0.301498 MAX 0.318084 PROXIES: TOTAL 1121 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3832.72 MB LDB: ============== END OF LOAD BALANCING =============== 631.194 LDB: =============== DONE WITH MIGRATION ================ 631.195 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 72500 TO 310 KELVIN. PRESSURE: 72500 -275.044 -621.343 -147.194 -621.343 426.843 -113.714 -147.194 -113.714 -357.364 GPRESSURE: 72500 -161.127 -384.979 -192.831 -682.799 320.794 -117.762 -227.815 -108.226 -296.902 PRESSAVG: 72500 -48.6596 -30.6924 -7.4475 -30.6924 46.9222 36.748 -7.4475 36.748 5.32055 GPRESSAVG: 72500 -48.5908 -31.1039 -6.88114 -29.6973 46.4351 36.7421 -10.3572 36.5723 6.15409 TIMING: 72500 CPU: 632.344, 0.00869238/step Wall: 632.344, 0.00869238/step, 0.0664001 hours remaining, 3832.718750 MB of memory in use. ENERGY: 72500 1902.0210 10465.8307 6892.2830 86.7659 -67544.4395 -644.3460 0.0000 0.0000 22125.4128 -26716.4721 312.6654 -48841.8848 -26522.6665 312.0673 -68.5215 -45.7449 311412.3837 1.1944 1.3328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING COORDINATES TO DCD FILE AT STEP 72500 WRITING COORDINATES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73000 TO 310 KELVIN. PRESSURE: 73000 108.836 -136.317 -4.20311 -136.317 -682.159 -231.328 -4.20311 -231.328 -328.758 GPRESSURE: 73000 115.134 -99.849 -47.3387 -112.812 -678.903 -112.222 96.2544 -298.863 -276.054 PRESSAVG: 73000 35.6428 -6.53967 1.55138 -6.53967 -26.7873 1.54977 1.55138 1.54977 5.84906 GPRESSAVG: 73000 36.5045 -5.68976 0.199894 -2.79951 -25.8155 1.8771 3.63014 4.39666 6.17074 TIMING: 73000 CPU: 636.685, 0.00868227/step Wall: 636.685, 0.00868227/step, 0.065117 hours remaining, 3832.718750 MB of memory in use. ENERGY: 73000 1898.1229 10366.5057 6889.4239 92.3373 -67644.2697 -769.4875 0.0000 0.0000 21936.6922 -27230.6752 309.9985 -49167.3674 -27060.1886 312.2140 -300.6937 -279.9407 311381.4883 4.9015 5.6199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 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 73500 TO 310 KELVIN. PRESSURE: 73500 -329.233 1.96058 329.235 1.96058 93.9188 565.456 329.235 565.456 729.629 GPRESSURE: 73500 -13.1942 10.9127 216.142 164.435 34.8845 644.681 65.8293 333.323 610.939 PRESSAVG: 73500 -62.8853 36.0973 -23.1326 36.0973 -98.3262 12.2801 -23.1326 12.2801 -4.39069 GPRESSAVG: 73500 -63.8593 34.8937 -22.6408 34.986 -99.1583 11.1384 -22.9834 10.1869 -4.68537 TIMING: 73500 CPU: 641.045, 0.00872013/step Wall: 641.045, 0.00872013/step, 0.0641899 hours remaining, 3832.718750 MB of memory in use. ENERGY: 73500 1889.8069 10372.3512 6885.8791 85.0800 -67685.1577 -734.5749 0.0000 0.0000 21949.8885 -27236.7269 310.1850 -49186.6154 -27054.3885 310.0788 164.7716 210.8764 311654.9938 -55.2008 -55.9010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 WRITING COORDINATES TO DCD FILE AT STEP 73500 WRITING COORDINATES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 644.772 LDB: ============== END OF LOAD BALANCING =============== 644.772 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 644.775 LDB: ============= START OF LOAD BALANCING ============== 645.122 LDB: Largest compute 1216 load 0.040229 is 13.3% of average load 0.302991 LDB: Average compute 0.010282 is 3.4% of average load 0.302991 LDB: TIME 645.125 LOAD: AVG 0.302991 MAX 0.333973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.72 MB LDB: TIME 645.127 LOAD: AVG 0.302991 MAX 0.333973 PROXIES: TOTAL 1121 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3832.72 MB LDB: TIME 645.128 LOAD: AVG 0.302991 MAX 0.319629 PROXIES: TOTAL 1121 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3832.72 MB LDB: ============== END OF LOAD BALANCING =============== 645.131 LDB: =============== DONE WITH MIGRATION ================ 645.134 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 0.332355 -295.439 -128.965 -295.439 636.989 -187.302 -128.965 -187.302 6.42219 GPRESSURE: 74000 46.8676 -180.006 -151.877 -227.793 550.514 -101.198 -26.4893 -183.428 62.3905 PRESSAVG: 74000 -124.785 -9.51146 8.16372 -9.51146 -47.3073 -29.0392 8.16372 -29.0392 0.0863348 GPRESSAVG: 74000 -126.456 -9.67199 7.23595 -8.59274 -46.8116 -28.5609 7.88404 -30.255 0.570569 TIMING: 74000 CPU: 645.536, 0.00898166/step Wall: 645.536, 0.00898166/step, 0.0648676 hours remaining, 3838.718750 MB of memory in use. ENERGY: 74000 1846.9511 10374.8783 6904.9567 90.8090 -67824.5832 -465.9391 0.0000 0.0000 21881.7735 -27191.1537 309.2224 -49072.9272 -27099.5634 310.9214 214.5813 219.9239 311102.0929 -57.3355 -57.5655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 REASSIGNING VELOCITIES AT STEP 74500 TO 310 KELVIN. PRESSURE: 74500 148.255 42.679 10.3552 42.679 -223.012 108.647 10.3552 108.647 1.38446 GPRESSURE: 74500 119.551 16.1245 199.3 39.7765 -213.83 -13.8431 -14.4819 245.745 1.15462 PRESSAVG: 74500 -73.5163 -33.7866 28.8835 -33.7866 -67.4444 55.3242 28.8835 55.3242 17.2237 GPRESSAVG: 74500 -72.064 -31.9472 32.0591 -36.4553 -65.914 55.5453 29.1763 53.5451 17.2019 TIMING: 74500 CPU: 649.874, 0.00867723/step Wall: 649.874, 0.00867723/step, 0.0614637 hours remaining, 3838.718750 MB of memory in use. ENERGY: 74500 1871.0845 10348.3089 6894.2624 89.0848 -67785.2227 -570.7002 0.0000 0.0000 21775.9865 -27377.1958 307.7275 -49153.1823 -27329.3077 310.4575 -24.4575 -31.0417 310645.0921 -41.2457 -40.2587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 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 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 119.468 167.717 95.012 167.717 294.157 -382.285 95.012 -382.285 11.9297 GPRESSURE: 75000 182.382 177.238 223.005 113.832 265.66 -245.017 87.0225 -331.834 72.0522 PRESSAVG: 75000 -30.1168 -42.315 9.87668 -42.315 21.8987 35.8498 9.87668 35.8498 -0.88884 GPRESSAVG: 75000 -32.3439 -42.1964 9.98135 -39.9723 22.8438 37.0519 9.95613 35.1475 -0.611149 TIMING: 75000 CPU: 654.211, 0.00867354/step Wall: 654.211, 0.00867354/step, 0.0602329 hours remaining, 3838.718750 MB of memory 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 1810.5998 10268.5056 6844.5797 98.3632 -67941.9601 -496.8079 0.0000 0.0000 22017.8010 -27398.9188 311.1447 -49416.7197 -27184.2282 308.9697 141.8517 173.3650 309873.4492 -3.0356 -3.3704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 658.785 LDB: ============== END OF LOAD BALANCING =============== 658.785 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 658.787 LDB: ============= START OF LOAD BALANCING ============== 659.136 LDB: Largest compute 1216 load 0.040207 is 13.3% of average load 0.302036 LDB: Average compute 0.010272 is 3.4% of average load 0.302036 LDB: TIME 659.14 LOAD: AVG 0.302036 MAX 0.33042 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.72 MB LDB: TIME 659.142 LOAD: AVG 0.302036 MAX 0.33042 PROXIES: TOTAL 1121 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3838.72 MB LDB: TIME 659.145 LOAD: AVG 0.302036 MAX 0.318366 PROXIES: TOTAL 1121 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3838.72 MB LDB: ============== END OF LOAD BALANCING =============== 659.148 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 659.151 REASSIGNING VELOCITIES AT STEP 75500 TO 310 KELVIN. PRESSURE: 75500 -728.914 -209.097 313.059 -209.097 -400.591 -26.0304 313.059 -26.0304 -503.922 GPRESSURE: 75500 -510.495 -249.196 245.248 -98.4027 -530.067 -1.18173 311.845 -47.9788 -540.337 PRESSAVG: 75500 -12.6572 -34.978 49.8835 -34.978 33.6663 -10.7792 49.8835 -10.7792 -20.8321 GPRESSAVG: 75500 -11.7513 -35.5127 50.4873 -34.8296 32.8361 -11.3862 49.7855 -9.65197 -17.6694 TIMING: 75500 CPU: 658.563, 0.00870363/step Wall: 658.563, 0.00870363/step, 0.059233 hours remaining, 3838.718750 MB of memory in use. ENERGY: 75500 1887.5521 10322.6189 6877.0147 87.8378 -67655.0028 -744.0267 0.0000 0.0000 21870.7798 -27353.2262 309.0670 -49224.0060 -27171.9795 309.6487 -544.4756 -526.9665 310717.1971 0.0590 1.1384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75500 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 76000 TO 310 KELVIN. PRESSURE: 76000 -642.463 295.444 -299.114 295.444 -182.991 391.017 -299.114 391.017 -219.835 GPRESSURE: 76000 -487.606 410.688 -283.644 496.197 -246.538 435.539 -85.8859 385.54 -283.887 PRESSAVG: 76000 -86.4896 -52.7937 39.1215 -52.7937 23.1853 89.2421 39.1215 89.2421 -1.19482 GPRESSAVG: 76000 -86.0225 -53.5018 36.3458 -53.0857 24.0938 88.9836 40.9446 89.7958 0.680452 TIMING: 76000 CPU: 662.905, 0.00868473/step Wall: 662.905, 0.00868473/step, 0.0578982 hours remaining, 3838.718750 MB of memory in use. ENERGY: 76000 1873.0535 10187.4428 6827.8287 90.8067 -67653.9601 -711.1301 0.0000 0.0000 22140.9708 -27244.9877 312.8852 -49385.9585 -26950.2106 308.4650 -348.4295 -339.3436 310097.5042 -21.4997 -20.4161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 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 76500 TO 310 KELVIN. PRESSURE: 76500 -183.382 -16.4223 141.333 -16.4223 -297.33 29.7481 141.333 29.7481 97.2025 GPRESSURE: 76500 -288.445 -120.534 95.8992 104.444 -214.068 -136.762 -172.403 -86.6765 245.94 PRESSAVG: 76500 -2.36954 -10.4578 -18.2758 -10.4578 129.481 20.2728 -18.2758 20.2728 16.5375 GPRESSAVG: 76500 -1.61585 -8.23702 -21.0599 -10.8579 130.852 20.4577 -18.5734 22.4584 16.3554 TIMING: 76500 CPU: 667.347, 0.00888297/step Wall: 667.347, 0.00888297/step, 0.0579861 hours remaining, 3844.718750 MB of memory in use. ENERGY: 76500 1900.5153 10279.3122 6869.7722 71.8595 -67735.6003 -588.6858 0.0000 0.0000 21973.5961 -27229.2309 310.5200 -49202.8270 -27053.0245 309.9726 -127.8363 -85.5244 310301.0955 47.8829 48.5305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 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 LDB: ============= START OF LOAD BALANCING ============== 672.815 LDB: ============== END OF LOAD BALANCING =============== 672.815 LDB: =============== DONE WITH MIGRATION ================ 672.816 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 673.17 LDB: Largest compute 1216 load 0.039586 is 13.0% of average load 0.303695 LDB: Average compute 0.010293 is 3.4% of average load 0.303695 LDB: TIME 673.173 LOAD: AVG 0.303695 MAX 0.33655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.72 MB LDB: TIME 673.175 LOAD: AVG 0.303695 MAX 0.33655 PROXIES: TOTAL 1121 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3844.72 MB LDB: TIME 673.181 LOAD: AVG 0.303695 MAX 0.320367 PROXIES: TOTAL 1121 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3844.72 MB LDB: ============== END OF LOAD BALANCING =============== 673.184 LDB: =============== DONE WITH MIGRATION ================ 673.186 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 730.412 -102.008 342.043 -102.008 2.10375 -567.851 342.043 -567.851 531.27 GPRESSURE: 77000 720.217 -164.273 375.301 -114.926 142 -365.86 464.44 -621.378 512.637 PRESSAVG: 77000 23.9388 -48.2674 -32.8034 -48.2674 242.559 24.7854 -32.8034 24.7854 9.43152 GPRESSAVG: 77000 25.1773 -46.0194 -30.9956 -48.4286 243.221 26.0655 -35.2626 26.2813 9.44608 TIMING: 77000 CPU: 671.744, 0.0087949/step Wall: 671.744, 0.0087949/step, 0.0561897 hours remaining, 3844.718750 MB of memory in use. ENERGY: 77000 1858.5916 10327.1060 6901.2119 84.8823 -67959.9617 -394.5004 0.0000 0.0000 21814.1944 -27368.4758 308.2674 -49182.6702 -27224.2567 310.5640 421.2618 458.2846 309742.1717 91.9765 92.6149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 REASSIGNING VELOCITIES AT STEP 77500 TO 310 KELVIN. PRESSURE: 77500 -572.594 81.3189 148.864 81.3189 130.197 118.258 148.864 118.258 36.5582 GPRESSURE: 77500 -690.117 69.7959 185.627 146.523 332.056 209.154 127.582 176.319 -62.4392 PRESSAVG: 77500 -34.5569 15.3606 -85.8116 15.3606 52.5922 27.3156 -85.8116 27.3156 4.73955 GPRESSAVG: 77500 -34.283 17.2415 -85.8573 13.4346 53.034 28.2901 -87.1373 30.5579 5.06912 TIMING: 77500 CPU: 676.065, 0.00864137/step Wall: 676.065, 0.00864136/step, 0.0540085 hours remaining, 3844.718750 MB of memory in use. ENERGY: 77500 1892.3991 10283.0329 6858.1733 79.9309 -68033.2338 -471.3844 0.0000 0.0000 21913.4433 -27477.6388 309.6699 -49391.0821 -27320.2998 308.8424 -135.2796 -140.1665 310252.0069 7.5916 7.9400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 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 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 -204.43 65.3479 -16.2059 65.3479 128.127 149.401 -16.2059 149.401 -248.789 GPRESSURE: 78000 -155.237 144.019 86.0004 139.366 156.738 275.074 -61.116 131.984 -286.239 PRESSAVG: 78000 29.3056 -17.5867 -41.1835 -17.5867 84.1575 -13.2351 -41.1835 -13.2351 25.0856 GPRESSAVG: 78000 31.2563 -16.8023 -42.9762 -15.4662 83.4592 -13.1769 -39.5444 -14.3575 24.3818 TIMING: 78000 CPU: 680.449, 0.00876918/step Wall: 680.449, 0.00876918/step, 0.0535895 hours remaining, 3844.718750 MB of memory in use. ENERGY: 78000 1846.7752 10211.0851 6876.2596 83.8658 -67699.3041 -638.2967 0.0000 0.0000 22056.6672 -27262.9478 311.6939 -49319.6151 -27053.3510 309.1879 -108.3642 -94.9129 310915.7206 46.1829 46.3658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 -76.0298 114.905 156.73 114.905 283.33 -121.923 156.73 -121.923 -223.855 GPRESSURE: 78500 -45.0322 61.9908 90.8993 155.023 245.602 -60.1636 326.922 29.6707 -158.631 PRESSAVG: 78500 -19.118 -20.6624 -9.41286 -20.6624 151.797 26.5667 -9.41286 26.5667 5.11333 GPRESSAVG: 78500 -18.6676 -19.7837 -9.06462 -21.2145 152.581 27.3634 -8.50654 25.568 5.83542 TIMING: 78500 CPU: 684.74, 0.00858166/step Wall: 684.74, 0.00858166/step, 0.0512516 hours remaining, 3844.718750 MB of memory in use. ENERGY: 78500 1848.4227 10316.0239 6868.3483 88.5672 -67682.7394 -648.3546 0.0000 0.0000 22040.3491 -27169.3828 311.4633 -49209.7320 -26871.9888 309.6596 -5.5183 13.9797 310576.6818 45.9308 46.5828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 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 LDB: ============= START OF LOAD BALANCING ============== 686.886 LDB: ============== END OF LOAD BALANCING =============== 686.887 LDB: =============== DONE WITH MIGRATION ================ 686.888 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 687.231 LDB: Largest compute 1216 load 0.041786 is 13.9% of average load 0.299733 LDB: Average compute 0.010263 is 3.4% of average load 0.299733 LDB: TIME 687.234 LOAD: AVG 0.299733 MAX 0.328633 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.72 MB LDB: TIME 687.236 LOAD: AVG 0.299733 MAX 0.328633 PROXIES: TOTAL 1121 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3844.72 MB LDB: TIME 687.239 LOAD: AVG 0.299733 MAX 0.315834 PROXIES: TOTAL 1121 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3844.72 MB LDB: ============== END OF LOAD BALANCING =============== 687.241 LDB: =============== DONE WITH MIGRATION ================ 687.243 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 -213.849 -120.57 -228.898 -120.57 -624.353 -73.2438 -228.898 -73.2438 -323.447 GPRESSURE: 79000 -335.665 109.505 -273.681 -94.8975 -369.116 5.91737 -198.698 -96.4855 -412.14 PRESSAVG: 79000 -23.471 50.3326 17.2022 50.3326 138.818 13.54 17.2022 13.54 12.128 GPRESSAVG: 79000 -23.9562 50.3403 14.7676 53.3655 139.207 14.6082 15.509 13.9066 11.3181 TIMING: 79000 CPU: 689.256, 0.00903096/step Wall: 689.256, 0.00903096/step, 0.0526806 hours remaining, 3844.718750 MB of memory in use. ENERGY: 79000 1876.4356 10371.7887 6862.5627 89.7816 -67424.9319 -829.5124 0.0000 0.0000 21924.6541 -27129.2215 309.8284 -49053.8756 -26955.1868 309.3927 -387.2164 -372.3068 311539.8219 42.4916 42.1897 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 -389.97 9.61537 108.967 9.61537 148.622 55.777 108.967 55.777 248.743 GPRESSURE: 79500 -387.189 74.817 -85.8461 144 205.041 -71.8435 156.441 -18.6238 290.223 PRESSAVG: 79500 -60.4578 55.8211 62.5502 55.8211 -46.0145 26.2263 62.5502 26.2263 -0.790161 GPRESSAVG: 79500 -59.5172 55.5366 64.424 53.5071 -42.7498 25.8042 61.9573 25.9566 -0.802718 TIMING: 79500 CPU: 693.618, 0.00872497/step Wall: 693.618, 0.00872497/step, 0.0496839 hours remaining, 3844.718750 MB of memory in use. ENERGY: 79500 1839.6270 10354.5181 6920.8039 89.9985 -67503.8640 -644.6688 0.0000 0.0000 21817.0508 -27126.5345 308.3078 -48943.5853 -26968.5897 311.3966 2.4652 36.0250 311120.9648 -35.7541 -34.3566 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 -221.291 34.4563 -222.731 34.4563 -408.557 86.4611 -222.731 86.4611 -394.702 GPRESSURE: 80000 -315.894 73.1121 -29.3149 -77.4103 -433.495 -93.4836 -444.845 65.4793 -213.327 PRESSAVG: 80000 -24.4274 2.92233 -7.08288 2.92233 -43.3265 -24.4287 -7.08288 -24.4287 0.0445372 GPRESSAVG: 80000 -24.4251 3.26968 -6.41417 1.83266 -42.5244 -24.7624 -7.02886 -24.3187 0.147837 TIMING: 80000 CPU: 697.998, 0.00875968/step Wall: 697.998, 0.00875968/step, 0.0486649 hours remaining, 3844.718750 MB of memory 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 1834.2051 10240.3690 6896.6715 84.5300 -67579.2535 -698.6166 0.0000 0.0000 21982.5060 -27239.5884 310.6459 -49222.0944 -27115.0626 311.1168 -341.5167 -320.9056 312676.0229 -22.5698 -22.2672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 700.837 LDB: ============== END OF LOAD BALANCING =============== 700.837 LDB: =============== DONE WITH MIGRATION ================ 700.838 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 701.182 LDB: Largest compute 1216 load 0.041992 is 14.0% of average load 0.300397 LDB: Average compute 0.010237 is 3.4% of average load 0.300397 LDB: TIME 701.184 LOAD: AVG 0.300397 MAX 0.334268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.72 MB LDB: TIME 701.187 LOAD: AVG 0.300397 MAX 0.334268 PROXIES: TOTAL 1121 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3844.72 MB LDB: TIME 701.19 LOAD: AVG 0.300397 MAX 0.316719 PROXIES: TOTAL 1120 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3844.72 MB LDB: ============== END OF LOAD BALANCING =============== 701.192 LDB: =============== DONE WITH MIGRATION ================ 701.195 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 427.028 46.8388 -257.227 46.8388 -495.848 57.8231 -257.227 57.8231 470.243 GPRESSURE: 80500 394.703 65.9979 -171.098 2.85352 -481.432 126.05 -198.413 28.6851 516.614 PRESSAVG: 80500 -14.1023 49.745 -38.8282 49.745 11.1523 -42.4819 -38.8282 -42.4819 2.02146 GPRESSAVG: 80500 -12.2265 48.7748 -37.9698 50.0053 10.0324 -41.017 -39.0506 -44.1873 1.49871 TIMING: 80500 CPU: 702.33, 0.00866422/step Wall: 702.33, 0.00866422/step, 0.0469312 hours remaining, 3844.718750 MB of memory in use. ENERGY: 80500 1874.6921 10328.3142 6877.3064 82.6138 -67598.9607 -626.5056 0.0000 0.0000 22051.6951 -27010.8446 311.6236 -49062.5397 -26822.5321 310.2227 133.8078 143.2947 311415.7815 -0.3095 -0.2318 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 309.732 -253.665 -18.2837 -253.665 435.655 -206.239 -18.2837 -206.239 563.449 GPRESSURE: 81000 351.076 -238.58 113.901 -214.93 435.643 -105.48 -22.6247 -66.4375 494.911 PRESSAVG: 81000 -9.95931 -15.0889 45.374 -15.0889 -78.7663 -30.2482 45.374 -30.2482 0.311299 GPRESSAVG: 81000 -10.2826 -14.4609 46.2123 -16.8787 -78.0002 -32.8017 47.3657 -28.5564 0.00817214 TIMING: 81000 CPU: 706.633, 0.00860481/step Wall: 706.633, 0.00860481/step, 0.0454143 hours remaining, 3844.718750 MB of memory in use. ENERGY: 81000 1910.8920 10337.0479 6834.2472 88.3592 -67651.2936 -664.1520 0.0000 0.0000 21938.8827 -27206.0165 310.0294 -49144.8991 -27141.5557 311.1303 436.2787 427.2099 310819.1235 -29.4714 -29.4249 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 155.467 126.17 -430.852 126.17 -773.101 -110.37 -430.852 -110.37 609.017 GPRESSURE: 81500 227.935 24.3226 -468.524 214.317 -570.122 -117.193 -224.922 -63.4603 356.119 PRESSAVG: 81500 13.267 33.9159 19.796 33.9159 49.4636 -44.9515 19.796 -44.9515 -13.8632 GPRESSAVG: 81500 13.4382 33.4293 19.1427 32.9605 48.1439 -43.9116 19.3722 -47.568 -13.6464 TIMING: 81500 CPU: 710.938, 0.00861112/step Wall: 710.938, 0.00861112/step, 0.0442516 hours remaining, 3844.718750 MB of memory in use. ENERGY: 81500 1904.1720 10219.7711 6876.8639 72.9199 -67776.3353 -734.7071 0.0000 0.0000 21911.6943 -27525.6211 309.6452 -49437.3154 -27401.6489 310.3219 -2.8723 4.6440 309155.1886 16.2891 15.9786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 714.645 LDB: ============== END OF LOAD BALANCING =============== 714.646 LDB: =============== DONE WITH MIGRATION ================ 714.647 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 714.991 LDB: Largest compute 732 load 0.039916 is 13.3% of average load 0.301151 LDB: Average compute 0.010293 is 3.4% of average load 0.301151 LDB: TIME 714.995 LOAD: AVG 0.301151 MAX 0.329925 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.72 MB LDB: TIME 714.996 LOAD: AVG 0.301151 MAX 0.329925 PROXIES: TOTAL 1120 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3844.72 MB LDB: TIME 715 LOAD: AVG 0.301151 MAX 0.317512 PROXIES: TOTAL 1119 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3844.72 MB LDB: ============== END OF LOAD BALANCING =============== 715.003 LDB: =============== DONE WITH MIGRATION ================ 715.005 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 91.6849 -97.0941 419.683 -97.0941 -112.759 180.441 419.683 180.441 736.029 GPRESSURE: 82000 160.185 -170.78 224.905 -153.188 74.2187 105.207 413.306 187.185 609.088 PRESSAVG: 82000 -26.3847 73.2287 43.5299 73.2287 29.2422 28.3101 43.5299 28.3101 10.7571 GPRESSAVG: 82000 -29.6719 72.5026 42.8132 72.2592 29.6254 30.7526 44.61 26.465 11.0422 TIMING: 82000 CPU: 715.31, 0.00874421/step Wall: 715.31, 0.0087442/step, 0.043721 hours remaining, 3844.718750 MB of memory in use. ENERGY: 82000 1796.3273 10302.8100 6868.2939 78.8834 -67952.5241 -595.7401 0.0000 0.0000 21899.8394 -27602.1103 309.4777 -49501.9498 -27482.8247 309.2063 238.3184 281.1639 309897.3899 4.5382 3.6653 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 -58.9977 113.759 -54.9072 113.759 -156.589 -119.205 -54.9072 -119.205 30.4698 GPRESSURE: 82500 92.0147 45.7409 -60.5633 97.7448 -125.87 -209.611 28.2176 -4.53145 -107.995 PRESSAVG: 82500 29.5327 27.1701 29.9618 27.1701 5.78973 8.87003 29.9618 8.87003 10.4448 GPRESSAVG: 82500 28.6397 26.9849 31.725 26.4771 6.55066 9.44643 28.0404 10.1289 10.3212 TIMING: 82500 CPU: 719.606, 0.00859095/step Wall: 719.606, 0.00859095/step, 0.0417616 hours remaining, 3844.718750 MB of memory in use. ENERGY: 82500 1915.8612 10192.8610 6886.5725 73.1534 -67867.8693 -681.6475 0.0000 0.0000 22094.7885 -27386.2801 312.2326 -49481.0686 -27146.5424 308.5025 -61.7055 -47.2836 310969.2777 15.2557 15.1705 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 -406.406 243.029 -116.538 243.029 329.125 -121.518 -116.538 -121.518 -759.096 GPRESSURE: 83000 -362.056 223.365 -261.648 -4.46898 427.012 -35.4287 -132.258 -63.8273 -821.741 PRESSAVG: 83000 -39.6123 20.8944 -41.2567 20.8944 -82.8673 -27.3513 -41.2567 -27.3513 -5.87946 GPRESSAVG: 83000 -37.8672 18.0144 -40.1945 20.5304 -82.223 -26.539 -44.3908 -27.5213 -6.48947 TIMING: 83000 CPU: 723.935, 0.00865893/step Wall: 723.935, 0.00865893/step, 0.0408894 hours remaining, 3844.718750 MB of memory in use. ENERGY: 83000 1898.7476 10466.1948 6855.2034 81.1096 -67897.0400 -565.5517 0.0000 0.0000 22045.2770 -27116.0593 311.5329 -49161.3362 -26853.0275 310.5939 -278.7922 -252.2617 311472.2285 -42.7864 -42.1933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 728.477 LDB: ============== END OF LOAD BALANCING =============== 728.478 LDB: =============== DONE WITH MIGRATION ================ 728.479 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 728.829 LDB: Largest compute 2966 load 0.039598 is 13.1% of average load 0.302353 LDB: Average compute 0.010234 is 3.4% of average load 0.302353 LDB: TIME 728.832 LOAD: AVG 0.302353 MAX 0.325848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.72 MB LDB: TIME 728.834 LOAD: AVG 0.302353 MAX 0.325848 PROXIES: TOTAL 1119 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3844.72 MB LDB: TIME 728.837 LOAD: AVG 0.302353 MAX 0.318847 PROXIES: TOTAL 1119 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3844.72 MB LDB: ============== END OF LOAD BALANCING =============== 728.84 LDB: =============== DONE WITH MIGRATION ================ 728.843 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 129.159 367.726 -32.6777 367.726 -25.7452 -219.961 -32.6777 -219.961 901.447 GPRESSURE: 83500 111.711 514.137 -25.0102 328.842 65.1121 -293.995 233.657 -388.375 914.377 PRESSAVG: 83500 -57.5903 7.56878 24.7197 7.56878 -46.6924 -27.0113 24.7197 -27.0113 13.5325 GPRESSAVG: 83500 -59.3481 8.29609 25.1964 7.46242 -45.3144 -27.7726 24.2078 -24.3187 14.0715 TIMING: 83500 CPU: 728.247, 0.00862363/step Wall: 728.247, 0.00862363/step, 0.039525 hours remaining, 3844.718750 MB of memory in use. ENERGY: 83500 1894.8954 10306.3947 6876.3252 74.8583 -68003.8228 -461.9042 0.0000 0.0000 21878.2294 -27435.0239 309.1723 -49313.2534 -27300.2729 310.9488 334.9535 363.7333 310441.4744 -30.2501 -30.1970 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 582.42 -76.8626 71.4074 -76.8626 127.321 270.478 71.4074 270.478 -163.583 GPRESSURE: 84000 636.419 -79.6701 77.4184 25.6566 153.098 226.225 89.1374 119.37 -174.945 PRESSAVG: 84000 -36.3516 28.4478 40.0643 28.4478 18.4335 -36.4831 40.0643 -36.4831 -0.810257 GPRESSAVG: 84000 -35.7133 29.0572 37.0687 27.1915 19.0603 -36.1454 41.5589 -38.143 -2.65236 TIMING: 84000 CPU: 732.599, 0.00870358/step Wall: 732.599, 0.00870358/step, 0.0386826 hours remaining, 3844.718750 MB of memory in use. ENERGY: 84000 1760.3666 10399.7779 6872.2311 82.4239 -67786.6347 -725.7189 0.0000 0.0000 21815.5969 -27581.9572 308.2872 -49397.5541 -27476.5884 309.7171 182.0530 204.8577 311124.7547 -6.2428 -6.4351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 REASSIGNING VELOCITIES AT STEP 84500 TO 310 KELVIN. PRESSURE: 84500 42.6549 -58.7407 -281.028 -58.7407 406.944 -189.695 -281.028 -189.695 -581.018 GPRESSURE: 84500 30.8028 -118.031 -208.166 201.412 413.029 -86.1392 -220.752 -214.373 -566.488 PRESSAVG: 84500 -43.457 33.7806 33.6502 33.7806 -52.9692 -22.9489 33.6502 -22.9489 17.1783 GPRESSAVG: 84500 -44.3529 34.7109 33.4162 33.3265 -53.0417 -23.1214 33.9326 -22.0625 18.1855 TIMING: 84500 CPU: 736.893, 0.00858771/step Wall: 736.893, 0.00858771/step, 0.0369749 hours remaining, 3844.718750 MB of memory in use. ENERGY: 84500 1895.3376 10425.8657 6902.8860 103.2911 -67674.6090 -709.5671 0.0000 0.0000 21922.0187 -27134.7769 309.7911 -49056.7957 -26943.7520 309.3506 -43.8062 -40.8854 310581.9241 -26.4160 -26.4030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 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 LDB: ============= START OF LOAD BALANCING ============== 742.311 LDB: ============== END OF LOAD BALANCING =============== 742.311 LDB: =============== DONE WITH MIGRATION ================ 742.312 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 742.656 LDB: Largest compute 2883 load 0.038924 is 12.9% of average load 0.300605 LDB: Average compute 0.010264 is 3.4% of average load 0.300605 LDB: TIME 742.66 LOAD: AVG 0.300605 MAX 0.330217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.72 MB LDB: TIME 742.662 LOAD: AVG 0.300605 MAX 0.330217 PROXIES: TOTAL 1119 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3844.72 MB LDB: TIME 742.667 LOAD: AVG 0.300605 MAX 0.317081 PROXIES: TOTAL 1119 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3844.72 MB LDB: ============== END OF LOAD BALANCING =============== 742.669 LDB: =============== DONE WITH MIGRATION ================ 742.672 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 -431.636 -99.9258 27.397 -99.9258 -153.461 530.408 27.397 530.408 -524.931 GPRESSURE: 85000 -460.763 -17.5034 8.87191 -150.84 -210.293 653.468 38.7809 545.086 -388.238 PRESSAVG: 85000 60.2217 14.166 62.2261 14.166 53.2535 -78.6825 62.2261 -78.6825 -12.5729 GPRESSAVG: 85000 58.9453 14.1095 62.9491 13.8494 52.7733 -76.4769 65.5456 -79.457 -13.0906 TIMING: 85000 CPU: 741.22, 0.00865518/step Wall: 741.22, 0.00865519/step, 0.0360633 hours remaining, 3844.718750 MB of memory 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 1915.3911 10436.3204 6846.3993 91.5103 -67980.2380 -511.5363 0.0000 0.0000 21863.5053 -27338.6481 308.9642 -49202.1534 -27162.1348 310.3637 -370.0091 -353.0977 311603.1522 33.6341 32.8760 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 -346.123 40.4751 -0.728286 40.4751 -316.514 -695.341 -0.728286 -695.341 -265.297 GPRESSURE: 85500 -233.161 -103.144 -21.8827 116.217 -143.614 -544.043 62.141 -385.599 -472.682 PRESSAVG: 85500 -22.4808 -51.8393 70.6128 -51.8393 49.2727 -16.7408 70.6128 -16.7408 0.774303 GPRESSAVG: 85500 -24.4933 -52.7055 71.8654 -51.4673 47.8859 -15.3303 71.5629 -16.0122 1.0779 TIMING: 85500 CPU: 745.475, 0.0085106/step Wall: 745.475, 0.0085106/step, 0.0342788 hours remaining, 3844.718750 MB of memory in use. ENERGY: 85500 1884.9556 10528.2076 6828.5803 81.6820 -67607.8927 -705.5920 0.0000 0.0000 21889.9953 -27100.0639 309.3386 -48990.0592 -26886.0674 310.3920 -309.3113 -283.1523 312419.4281 9.1888 8.1569 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 165.843 167.958 -250.468 167.958 77.0403 -5.17704 -250.468 -5.17704 180.71 GPRESSURE: 86000 236.072 147.109 -331.999 121.81 146.316 -160.84 -251.933 -115.924 179.355 PRESSAVG: 86000 -50.6991 -14.8158 20.5836 -14.8158 179.407 -0.266223 20.5836 -0.266223 5.55161 GPRESSAVG: 86000 -50.7696 -15.209 21.7617 -12.5818 180.747 -0.101481 20.5632 -2.75877 5.34778 TIMING: 86000 CPU: 749.827, 0.00870372/step Wall: 749.827, 0.00870372/step, 0.0338478 hours remaining, 3844.718750 MB of memory in use. ENERGY: 86000 1878.0099 10325.6542 6881.0559 94.3933 -67696.3142 -482.0382 0.0000 0.0000 22055.6006 -26943.6385 311.6788 -48999.2390 -26670.8431 310.4847 141.1977 187.2478 311169.6197 44.7533 45.1083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 REASSIGNING VELOCITIES AT STEP 86500 TO 310 KELVIN. PRESSURE: 86500 -443.193 -43.5643 144.847 -43.5643 -521.947 -415.935 144.847 -415.935 12.4688 GPRESSURE: 86500 -386.269 68.067 204.495 -66.8151 -437.886 -351.974 100.66 -477.868 -19.0821 PRESSAVG: 86500 -80.5345 -2.37493 24.9599 -2.37493 43.4467 -11.1072 24.9599 -11.1072 10.9164 GPRESSAVG: 86500 -80.2736 -4.16546 24.8344 -4.16905 44.124 -11.8555 26.3855 -11.1115 10.0864 TIMING: 86500 CPU: 754.14, 0.00862455/step Wall: 754.14, 0.00862455/step, 0.0323421 hours remaining, 3844.718750 MB of memory in use. ENERGY: 86500 1884.5206 10314.4571 6929.1888 87.8671 -67623.0994 -746.7556 0.0000 0.0000 22006.1223 -27147.6991 310.9796 -49153.8214 -26975.9937 310.7624 -317.5572 -281.0792 311265.9421 -8.7238 -8.6877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 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 LDB: ============= START OF LOAD BALANCING ============== 756.122 LDB: ============== END OF LOAD BALANCING =============== 756.122 LDB: =============== DONE WITH MIGRATION ================ 756.123 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 756.476 LDB: Largest compute 1744 load 0.040717 is 13.4% of average load 0.303917 LDB: Average compute 0.010259 is 3.4% of average load 0.303917 LDB: TIME 756.479 LOAD: AVG 0.303917 MAX 0.331393 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.72 MB LDB: TIME 756.481 LOAD: AVG 0.303917 MAX 0.331393 PROXIES: TOTAL 1119 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3844.72 MB LDB: TIME 756.484 LOAD: AVG 0.303917 MAX 0.320662 PROXIES: TOTAL 1118 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3844.72 MB LDB: ============== END OF LOAD BALANCING =============== 756.487 LDB: =============== DONE WITH MIGRATION ================ 756.489 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 311.922 -275.786 5.57329 -275.786 -239.848 171.748 5.57329 171.748 -166.682 GPRESSURE: 87000 346.192 -338.927 61.4857 -211.574 -146.657 167.055 220.803 123.079 -223.588 PRESSAVG: 87000 29.3233 -33.6152 67.7973 -33.6152 76.5433 -31.455 67.7973 -31.455 -8.1113 GPRESSAVG: 87000 30.7035 -30.6975 67.0088 -35.8753 76.1302 -29.16 68.9627 -31.1447 -8.90317 TIMING: 87000 CPU: 758.559, 0.00883834/step Wall: 758.559, 0.00883834/step, 0.0319162 hours remaining, 3844.718750 MB of memory in use. ENERGY: 87000 1862.6568 10401.5531 6933.1414 92.2022 -68041.0043 -386.5236 0.0000 0.0000 21842.6599 -27295.3145 308.6697 -49137.9744 -27189.1669 310.6158 -31.5361 -8.0179 310987.9628 32.5851 32.6435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 REASSIGNING VELOCITIES AT STEP 87500 TO 310 KELVIN. PRESSURE: 87500 -555.944 -274.529 -5.77173 -274.529 233.781 -100.638 -5.77173 -100.638 372.904 GPRESSURE: 87500 -448.212 -106.401 161.928 -407.55 206.819 53.586 -224.953 -7.58073 340.19 PRESSAVG: 87500 134.023 -4.98773 18.5447 -4.98773 146.408 -51.0462 18.5447 -51.0462 17.12 GPRESSAVG: 87500 135.622 -3.65835 20.2174 -7.52159 147.418 -50.9613 18.2374 -52.333 18.1047 TIMING: 87500 CPU: 762.869, 0.00862033/step Wall: 762.869, 0.00862033/step, 0.0299317 hours remaining, 3844.718750 MB of memory in use. ENERGY: 87500 1951.4900 10436.3014 6936.8481 89.1317 -67897.4218 -555.3460 0.0000 0.0000 21861.6911 -27177.3054 308.9386 -49038.9966 -26931.5988 310.1471 16.9138 32.9327 310548.6819 99.1838 100.3813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87500 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 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 -106.334 -205.762 277.744 -205.762 -352.259 -44.4616 277.744 -44.4616 555.333 GPRESSURE: 88000 -76.3793 -303.527 312.286 -169.854 -196.172 -41.9846 128.5 -20.5037 469.821 PRESSAVG: 88000 -27.4468 6.80788 -39.8725 6.80788 163.489 15.3083 -39.8725 15.3083 5.26559 GPRESSAVG: 88000 -27.3092 9.03887 -37.9617 7.57018 163.768 16.2162 -37.872 15.0687 5.17382 TIMING: 88000 CPU: 767.474, 0.00920998/step Wall: 767.474, 0.00920998/step, 0.0306999 hours remaining, 3850.718750 MB of memory in use. ENERGY: 88000 1881.6748 10374.1857 6939.2467 95.2552 -67717.6137 -630.2427 0.0000 0.0000 21973.0209 -27084.4732 310.5119 -49057.4941 -26888.5988 310.5100 32.2469 65.7566 311370.0964 47.1025 47.2108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 770.313 LDB: ============== END OF LOAD BALANCING =============== 770.313 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 770.315 LDB: ============= START OF LOAD BALANCING ============== 770.668 LDB: Largest compute 2966 load 0.040530 is 13.5% of average load 0.300617 LDB: Average compute 0.010253 is 3.4% of average load 0.300617 LDB: TIME 770.672 LOAD: AVG 0.300617 MAX 0.334454 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 770.674 LOAD: AVG 0.300617 MAX 0.334454 PROXIES: TOTAL 1118 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3850.72 MB LDB: TIME 770.678 LOAD: AVG 0.300617 MAX 0.317136 PROXIES: TOTAL 1117 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 770.68 LDB: =============== DONE WITH MIGRATION ================ 770.683 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 88500 TO 310 KELVIN. PRESSURE: 88500 -360.351 -242.059 100.666 -242.059 -108.073 -188.791 100.666 -188.791 279.553 GPRESSURE: 88500 -138.951 -145.752 -16.5428 -164.632 -107.839 -73.7312 15.7717 -185.491 193.491 PRESSAVG: 88500 -52.2285 36.7886 51.3097 36.7886 -47.6716 4.65782 51.3097 4.65782 -12.3325 GPRESSAVG: 88500 -53.4823 37.8148 50.351 36.2489 -48.4753 6.27229 49.7897 4.74128 -11.8723 TIMING: 88500 CPU: 771.781, 0.00861416/step Wall: 771.781, 0.00861416/step, 0.0275174 hours remaining, 3850.718750 MB of memory in use. ENERGY: 88500 1896.4699 10404.8882 6880.4125 84.1886 -67708.6479 -584.3201 0.0000 0.0000 21903.0421 -27123.9668 309.5229 -49027.0088 -26965.7345 310.9208 -62.9570 -17.7664 312216.4599 -37.4109 -37.9433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88500 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 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 -7.26805 -103.643 -368.255 -103.643 -471.417 116.654 -368.255 116.654 -139.771 GPRESSURE: 89000 26.7556 -85.6195 -307.425 90.3597 -315.444 -14.5901 -238.762 -115.533 -201.437 PRESSAVG: 89000 -64.1898 40.4061 17.9832 40.4061 -25.6757 2.62462 17.9832 2.62462 13.1041 GPRESSAVG: 89000 -63.2328 41.4323 17.3531 40.6864 -25.1947 1.6536 16.3281 -0.2736 14.2307 TIMING: 89000 CPU: 776.383, 0.00920395/step Wall: 776.383, 0.00920395/step, 0.0281232 hours remaining, 3850.718750 MB of memory in use. ENERGY: 89000 1891.0128 10406.7841 6879.0830 71.9963 -67880.5534 -558.4947 0.0000 0.0000 22067.6946 -27122.4772 311.8497 -49190.1718 -26843.7682 308.8921 -206.1522 -163.3751 311277.0726 -25.5871 -24.7323 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 -269.832 80.2402 247.084 80.2402 82.0282 -362.298 247.084 -362.298 -326.36 GPRESSURE: 89500 -211.491 105.822 173.542 242.22 57.497 -107.142 94.7794 -173.883 -339.974 PRESSAVG: 89500 84.6461 -13.4281 21.4259 -13.4281 98.804 -4.30022 21.4259 -4.30022 9.19229 GPRESSAVG: 89500 84.3906 -15.3678 20.9965 -12.2676 98.981 -5.34932 21.8424 -4.64715 9.99737 TIMING: 89500 CPU: 780.712, 0.00865811/step Wall: 780.712, 0.00865811/step, 0.0252528 hours remaining, 3850.718750 MB of memory in use. ENERGY: 89500 1871.4532 10341.0248 6883.9863 73.7928 -67887.4371 -578.0411 0.0000 0.0000 22059.3617 -27235.8594 311.7320 -49295.2211 -27069.8184 310.7351 -171.3879 -164.6560 310231.2254 64.2141 64.4563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 784.414 LDB: ============== END OF LOAD BALANCING =============== 784.414 LDB: =============== DONE WITH MIGRATION ================ 784.415 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 784.76 LDB: Largest compute 1216 load 0.041430 is 13.7% of average load 0.302164 LDB: Average compute 0.010248 is 3.4% of average load 0.302164 LDB: TIME 784.763 LOAD: AVG 0.302164 MAX 0.328275 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 784.765 LOAD: AVG 0.302164 MAX 0.328275 PROXIES: TOTAL 1117 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3850.72 MB LDB: TIME 784.768 LOAD: AVG 0.302164 MAX 0.318089 PROXIES: TOTAL 1117 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 784.771 LDB: =============== DONE WITH MIGRATION ================ 784.773 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 113.41 -396.243 142.544 -396.243 379.476 -28.9432 142.544 -28.9432 -134.639 GPRESSURE: 90000 176.673 -341.352 201.238 -159.414 424.112 -150.057 258.036 10.8162 -121.29 PRESSAVG: 90000 24.3285 -10.8093 26.4525 -10.8093 120.967 -54.4723 26.4525 -54.4723 1.26766 GPRESSAVG: 90000 25.3834 -11.7423 25.7839 -8.77266 119.675 -54.9456 24.4074 -55.2264 0.423678 TIMING: 90000 CPU: 785.103, 0.00878187/step Wall: 785.103, 0.00878187/step, 0.0243941 hours remaining, 3850.718750 MB of memory 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 1885.4191 10513.6898 6874.3761 82.3696 -68042.1695 -508.7965 0.0000 0.0000 21969.9544 -27225.1569 310.4685 -49195.1113 -27015.1677 310.5916 119.4154 159.8316 310338.1965 48.8546 48.4940 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 -582.919 -89.1028 189.068 -89.1028 -592.642 68.052 189.068 68.052 -755.315 GPRESSURE: 90500 -447.726 44.3544 260.465 -367.626 -710.53 206.798 180.803 98.4776 -757.123 PRESSAVG: 90500 11.0451 -9.52754 59.2107 -9.52754 81.6166 -67.478 59.2107 -67.478 9.00104 GPRESSAVG: 90500 11.8884 -11.0118 59.7296 -9.84716 81.3857 -68.7745 56.9621 -68.7728 7.87092 TIMING: 90500 CPU: 789.416, 0.00862523/step Wall: 789.416, 0.00862523/step, 0.022761 hours remaining, 3850.718750 MB of memory in use. ENERGY: 90500 1904.6345 10347.0596 6890.3872 91.2312 -67669.3920 -727.3555 0.0000 0.0000 21764.3085 -27399.1266 307.5624 -49163.4351 -27332.3160 310.5651 -643.6254 -638.4594 311702.3684 33.8876 33.7150 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 102.136 249.592 110.803 249.592 -610.607 -396.132 110.803 -396.132 -563.938 GPRESSURE: 91000 117.183 229.601 178.014 373.959 -511.264 -496.756 206.632 -240.332 -525.726 PRESSAVG: 91000 12.1138 -7.1141 20.1991 -7.1141 6.86544 -35.6439 20.1991 -35.6439 10.3394 GPRESSAVG: 91000 14.3693 -8.0868 20.3763 -7.0724 4.87315 -36.8969 18.9733 -36.8395 9.99553 TIMING: 91000 CPU: 793.746, 0.00866008/step Wall: 793.746, 0.00866008/step, 0.0216502 hours remaining, 3850.718750 MB of memory in use. ENERGY: 91000 1865.3748 10324.2028 6878.6938 82.1212 -67567.4488 -694.7451 0.0000 0.0000 21921.6467 -27190.1545 309.7859 -49111.8012 -27071.3135 310.5753 -357.4698 -306.6022 311251.8772 9.7729 9.7460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 798.32 LDB: ============== END OF LOAD BALANCING =============== 798.32 LDB: =============== DONE WITH MIGRATION ================ 798.321 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 798.673 LDB: Largest compute 99 load 0.040728 is 13.5% of average load 0.301626 LDB: Average compute 0.010276 is 3.4% of average load 0.301626 LDB: TIME 798.676 LOAD: AVG 0.301626 MAX 0.333983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 798.679 LOAD: AVG 0.301626 MAX 0.333983 PROXIES: TOTAL 1117 MAXPE 20 MAXPATCH 19 RefineTorusLB MEM: 3850.72 MB LDB: TIME 798.682 LOAD: AVG 0.301626 MAX 0.318236 PROXIES: TOTAL 1116 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 798.684 LDB: =============== DONE WITH MIGRATION ================ 798.687 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 91500 TO 310 KELVIN. PRESSURE: 91500 221.697 -296.866 376.814 -296.866 -312.556 199.602 376.814 199.602 411.408 GPRESSURE: 91500 331.744 -326.15 233.53 18.0272 -403.222 102.4 280.752 316.893 498.415 PRESSAVG: 91500 8.83319 43.3153 89.9801 43.3153 109.681 -67.466 89.9801 -67.466 -17.368 GPRESSAVG: 91500 9.90025 43.3836 89.8614 44.7721 107.905 -63.9993 88.3603 -70.1173 -16.9188 TIMING: 91500 CPU: 798.095, 0.00869945/step Wall: 798.095, 0.00869945/step, 0.0205404 hours remaining, 3850.718750 MB of memory in use. ENERGY: 91500 1926.3747 10287.1459 6928.2509 72.2738 -67536.9485 -620.3784 0.0000 0.0000 21983.5739 -26959.7076 310.6610 -48943.2815 -26769.1450 310.4240 106.8492 142.3121 310719.6145 33.7153 33.6287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 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 92000 TO 310 KELVIN. PRESSURE: 92000 -344.168 -22.3263 377.868 -22.3263 121.049 -282.49 377.868 -282.49 -220.601 GPRESSURE: 92000 -329.549 -198.736 491.981 9.80532 296.114 -212.121 418.955 -296.273 -393.924 PRESSAVG: 92000 64.5937 -49.8584 36.9109 -49.8584 158.757 21.5494 36.9109 21.5494 7.63274 GPRESSAVG: 92000 64.6213 -48.006 36.6604 -51.24 157.727 22.833 38.9676 22.0273 7.41907 TIMING: 92000 CPU: 802.416, 0.00864052/step Wall: 802.416, 0.00864052/step, 0.0192011 hours remaining, 3850.718750 MB of memory in use. ENERGY: 92000 1908.8981 10451.7711 6870.3784 66.8412 -67725.7445 -742.1664 0.0000 0.0000 21899.9544 -27270.0677 309.4793 -49170.0221 -27181.6235 311.2787 -147.9065 -142.4531 311260.2949 76.9944 76.5890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 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 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 -455.62 -39.993 83.2352 -39.993 -130.58 -89.584 83.2352 -89.584 -287.854 GPRESSURE: 92500 -236.992 -15.9485 264.082 -348.45 -136.368 -292.389 94.6897 -156.519 -370.314 PRESSAVG: 92500 78.0333 -8.48847 48.9871 -8.48847 142.845 -24.5594 48.9871 -24.5594 -10.3918 GPRESSAVG: 92500 79.7673 -5.86244 48.3 -7.54346 141.306 -24.3109 47.5748 -24.9266 -11.8468 TIMING: 92500 CPU: 806.698, 0.00856519/step Wall: 806.698, 0.00856519/step, 0.0178441 hours remaining, 3850.718750 MB of memory in use. ENERGY: 92500 1903.1887 10373.1842 6878.8551 80.1719 -67602.5794 -634.5869 0.0000 0.0000 21924.8541 -27076.9123 309.8312 -49001.7664 -26950.4502 310.7925 -291.3513 -247.8913 311856.7029 70.1621 69.7422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 812.086 LDB: ============== END OF LOAD BALANCING =============== 812.087 LDB: =============== DONE WITH MIGRATION ================ 812.088 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 812.43 LDB: Largest compute 2883 load 0.041860 is 14.0% of average load 0.300054 LDB: Average compute 0.010284 is 3.4% of average load 0.300054 LDB: TIME 812.432 LOAD: AVG 0.300054 MAX 0.326392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 812.435 LOAD: AVG 0.300054 MAX 0.326392 PROXIES: TOTAL 1116 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3850.72 MB LDB: TIME 812.438 LOAD: AVG 0.300054 MAX 0.316484 PROXIES: TOTAL 1116 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 812.441 LDB: =============== DONE WITH MIGRATION ================ 812.443 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 662.544 -327.42 376.761 -327.42 -222.732 -347.374 376.761 -347.374 -77.1059 GPRESSURE: 93000 618.973 -189.836 279.641 -416.356 -146.618 -199.897 392.711 -379.322 -56.892 PRESSAVG: 93000 89.2931 10.4816 46.1012 10.4816 43.7851 -29.7248 46.1012 -29.7248 7.99003 GPRESSAVG: 93000 88.9118 11.3272 43.456 10.0893 44.5857 -28.2317 47.3456 -33.4196 7.51549 TIMING: 93000 CPU: 810.992, 0.00858778/step Wall: 810.992, 0.00858778/step, 0.0166985 hours remaining, 3850.718750 MB of memory in use. ENERGY: 93000 1910.7977 10411.2037 6871.1305 99.4925 -67895.1492 -525.4944 0.0000 0.0000 21993.2255 -27134.7936 310.7974 -49128.0191 -26977.9173 310.6186 120.9020 138.4877 310362.9991 47.0227 47.0043 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 -413.747 -119.193 61.0526 -119.193 -808.277 -241.706 61.0526 -241.706 -816.659 GPRESSURE: 93500 -541.047 -40.3019 168.212 -139.691 -834.695 -216.001 61.6437 -154.131 -619.306 PRESSAVG: 93500 -40.4451 34.1252 46.2835 34.1252 31.601 -63.5813 46.2835 -63.5813 3.19739 GPRESSAVG: 93500 -40.7158 34.3387 47.7447 31.7582 31.7305 -64.5991 43.439 -61.7922 4.16191 TIMING: 93500 CPU: 815.311, 0.00863873/step Wall: 815.311, 0.00863873/step, 0.0155977 hours remaining, 3850.718750 MB of memory in use. ENERGY: 93500 1893.0372 10327.7998 6902.6472 92.3102 -67541.5009 -750.8821 0.0000 0.0000 21901.7897 -27174.7988 309.5052 -49076.5885 -26924.1627 309.9951 -679.5608 -665.0158 312031.3706 -1.8822 -1.6078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93500 WRITING COORDINATES TO DCD FILE AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 94000 TO 310 KELVIN. PRESSURE: 94000 -186.013 -214.933 230.229 -214.933 -120.598 -270.967 230.229 -270.967 -438.606 GPRESSURE: 94000 -339.932 -92.34 227.554 -62.4556 21.5566 -124.784 297.416 -279.157 -396.842 PRESSAVG: 94000 -13.6254 -10.9135 -41.3694 -10.9135 12.117 -7.12995 -41.3694 -7.12995 -6.43577 GPRESSAVG: 94000 -13.8807 -9.50816 -43.4793 -10.8237 13.0132 -7.41115 -38.4567 -7.17197 -4.6048 TIMING: 94000 CPU: 819.623, 0.00862286/step Wall: 819.623, 0.00862286/step, 0.0143714 hours remaining, 3850.718750 MB of memory in use. ENERGY: 94000 1911.4532 10305.4060 6908.5339 81.6229 -67580.5926 -688.5600 0.0000 0.0000 21973.0047 -27089.1321 310.5116 -49062.1368 -26968.5669 310.8090 -248.4057 -238.4061 311560.0991 -2.6481 -1.8241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 REASSIGNING VELOCITIES AT STEP 94500 TO 310 KELVIN. PRESSURE: 94500 526.312 -411.833 -105.494 -411.833 325.9 -105.809 -105.494 -105.809 -413.864 GPRESSURE: 94500 331.228 -526.685 -21.4478 -464.179 524.828 -187.636 -258.309 -164.731 -335.64 PRESSAVG: 94500 159.196 -29.1395 -32.4625 -29.1395 58.5951 -30.4449 -32.4625 -30.4449 -11.0472 GPRESSAVG: 94500 160.075 -32.3968 -31.7441 -29.2105 57.201 -29.137 -32.6156 -30.0353 -11.2487 TIMING: 94500 CPU: 823.909, 0.00857321/step Wall: 823.909, 0.00857321/step, 0.013098 hours remaining, 3850.718750 MB of memory in use. ENERGY: 94500 1916.3906 10443.5338 6870.8223 77.9411 -67799.7124 -521.6341 0.0000 0.0000 22057.0850 -26955.5736 311.6998 -49012.6587 -26705.2699 311.4317 146.1158 173.4719 310821.8464 68.9146 68.6757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 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 LDB: ============= START OF LOAD BALANCING ============== 825.89 LDB: ============== END OF LOAD BALANCING =============== 825.89 LDB: =============== DONE WITH MIGRATION ================ 825.891 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 826.24 LDB: Largest compute 1216 load 0.043232 is 14.3% of average load 0.302018 LDB: Average compute 0.010234 is 3.4% of average load 0.302018 LDB: TIME 826.243 LOAD: AVG 0.302018 MAX 0.335386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 826.246 LOAD: AVG 0.302018 MAX 0.335386 PROXIES: TOTAL 1116 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3850.72 MB LDB: TIME 826.25 LOAD: AVG 0.302018 MAX 0.318547 PROXIES: TOTAL 1120 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 826.252 LDB: =============== DONE WITH MIGRATION ================ 826.254 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 -250.634 -33.5819 341.493 -33.5819 67.4805 181.356 341.493 181.356 1690.19 GPRESSURE: 95000 -117.63 -111.645 404.594 -14.3365 43.4115 117.82 321.12 90.5578 1565.33 PRESSAVG: 95000 67.7328 15.9509 -23.0312 15.9509 35.9674 -37.4662 -23.0312 -37.4662 -8.90269 GPRESSAVG: 95000 68.4283 17.9417 -24.4596 18.1601 38.3266 -36.6744 -21.4755 -37.1912 -8.33674 TIMING: 95000 CPU: 828.243, 0.00866709/step Wall: 828.243, 0.00866709/step, 0.0120376 hours remaining, 3850.718750 MB of memory 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 1859.7200 10286.6128 6913.7491 81.1091 -67865.0202 -407.4765 0.0000 0.0000 21795.2998 -27336.0059 308.0004 -49131.3057 -27243.0604 310.2100 502.3447 497.0381 311273.7073 31.5992 32.8060 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 -216.499 -226.977 -475.767 -226.977 -142.936 226.617 -475.767 226.617 -410.047 GPRESSURE: 95500 -231.084 -309.11 -375.548 -46.651 -132.882 94.4543 -441.362 291.377 -383.95 PRESSAVG: 95500 31.9784 -47.3305 47.5988 -47.3305 -115.423 -28.5892 47.5988 -28.5892 1.77307 GPRESSAVG: 95500 30.7874 -48.0491 46.9141 -48.4845 -116.621 -29.7266 44.6387 -26.6821 1.83478 TIMING: 95500 CPU: 832.533, 0.00858073/step Wall: 832.533, 0.00858073/step, 0.0107259 hours remaining, 3850.718750 MB of memory in use. ENERGY: 95500 1861.1668 10433.6228 6868.6229 82.9217 -67426.6279 -732.0101 0.0000 0.0000 21889.4173 -27022.8865 309.3304 -48912.3038 -26876.9560 310.0640 -256.4944 -249.3054 312706.2029 -27.2239 -27.9996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 REASSIGNING VELOCITIES AT STEP 96000 TO 310 KELVIN. PRESSURE: 96000 639.476 -161.082 -60.3992 -161.082 -613.391 21.6054 -60.3992 21.6054 -717.87 GPRESSURE: 96000 486.858 -151.31 -60.4279 -293.813 -471.854 17.5709 -70.3087 145.357 -750.204 PRESSAVG: 96000 25.5095 -20.9988 42.2712 -20.9988 -2.57039 28.6276 42.2712 28.6276 8.01213 GPRESSAVG: 96000 23.8562 -20.8557 41.5524 -22.2339 -3.11472 30.4259 42.8279 26.2428 6.18035 TIMING: 96000 CPU: 836.818, 0.00856938/step Wall: 836.818, 0.00856938/step, 0.00952153 hours remaining, 3850.718750 MB of memory in use. ENERGY: 96000 1855.9931 10445.8692 6915.0326 77.1697 -67340.6142 -730.6292 0.0000 0.0000 21824.4529 -26952.7259 308.4124 -48777.1788 -26862.6638 312.2029 -230.5948 -245.0667 312606.3062 10.3171 8.9739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 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 LDB: ============= START OF LOAD BALANCING ============== 839.684 LDB: ============== END OF LOAD BALANCING =============== 839.684 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 839.687 LDB: ============= START OF LOAD BALANCING ============== 840.034 LDB: Largest compute 732 load 0.040991 is 13.6% of average load 0.301839 LDB: Average compute 0.010227 is 3.4% of average load 0.301839 LDB: TIME 840.037 LOAD: AVG 0.301839 MAX 0.327625 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.72 MB LDB: TIME 840.039 LOAD: AVG 0.301839 MAX 0.327625 PROXIES: TOTAL 1120 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3850.72 MB LDB: TIME 840.044 LOAD: AVG 0.301839 MAX 0.318404 PROXIES: TOTAL 1118 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3850.72 MB LDB: ============== END OF LOAD BALANCING =============== 840.047 LDB: =============== DONE WITH MIGRATION ================ 840.05 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 96500 TO 310 KELVIN. PRESSURE: 96500 77.5691 146.398 -97.2519 146.398 62.3661 -343.972 -97.2519 -343.972 311.926 GPRESSURE: 96500 288.205 103.27 100.96 138.337 84.97 -342.195 -140.376 -157.165 107.498 PRESSAVG: 96500 49.3214 -34.4417 47.9469 -34.4417 20.4825 -39.6686 47.9469 -39.6686 -0.431792 GPRESSAVG: 96500 50.9089 -34.1945 49.9361 -34.1143 19.995 -38.6126 46.6408 -41.0556 -3.42695 TIMING: 96500 CPU: 841.149, 0.00866162/step Wall: 841.149, 0.00866163/step, 0.00842103 hours remaining, 3850.718750 MB of memory in use. ENERGY: 96500 1868.1385 10234.1595 6893.7858 79.1607 -67588.7229 -564.8668 0.0000 0.0000 21924.8605 -27153.4848 309.8313 -49078.3453 -27029.5459 311.3896 150.6203 160.2243 312050.4449 23.1241 22.4923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 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 WRITING COORDINATES TO DCD FILE AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 97000 TO 310 KELVIN. PRESSURE: 97000 -101.927 179.623 178.8 179.623 -140.562 -366.669 178.8 -366.669 359.926 GPRESSURE: 97000 140.511 66.4717 239.468 32.6165 -122.345 -412.209 360.171 -282.674 183.203 PRESSAVG: 97000 57.6773 -49.8888 21.885 -49.8888 118.603 16.5643 21.885 16.5643 -17.9489 GPRESSAVG: 97000 58.6326 -52.5483 22.2935 -50.4168 116.876 14.5377 24.0166 17.6246 -19.0154 TIMING: 97000 CPU: 845.674, 0.00904962/step Wall: 845.674, 0.00904962/step, 0.00754135 hours remaining, 3850.718750 MB of memory in use. ENERGY: 97000 1865.8963 10479.4257 6862.5982 77.6456 -67831.7306 -517.6490 0.0000 0.0000 21876.2847 -27187.5291 309.1448 -49063.8137 -26983.5291 309.7190 39.1458 67.1229 310420.7227 52.7770 52.1644 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 22.2886 311.532 -229.5 311.532 -199.795 -276.217 -229.5 -276.217 -416.061 GPRESSURE: 97500 -85.2643 288.742 -138.123 306 -95.7355 -133.579 -189.632 -295.032 -366.873 PRESSAVG: 97500 73.6994 14.4565 30.0492 14.4565 65.4067 2.9959 30.0492 2.9959 -2.87563 GPRESSAVG: 97500 73.3732 14.567 30.9243 14.7281 65.3848 2.13681 28.6362 3.83869 -4.97379 TIMING: 97500 CPU: 850.04, 0.00873219/step Wall: 850.04, 0.00873219/step, 0.00606402 hours remaining, 3856.718750 MB of memory in use. ENERGY: 97500 1891.3579 10345.4518 6948.9828 81.0086 -67641.4175 -731.3803 0.0000 0.0000 22220.7927 -26885.2042 314.0132 -49105.9969 -26539.6861 311.1641 -197.8561 -182.6242 310996.7860 45.4102 44.5948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 853.725 LDB: ============== END OF LOAD BALANCING =============== 853.726 LDB: =============== DONE WITH MIGRATION ================ 853.727 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 854.071 LDB: Largest compute 1744 load 0.040033 is 13.3% of average load 0.301276 LDB: Average compute 0.010252 is 3.4% of average load 0.301276 LDB: TIME 854.074 LOAD: AVG 0.301276 MAX 0.33366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 854.076 LOAD: AVG 0.301276 MAX 0.33366 PROXIES: TOTAL 1118 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3856.72 MB LDB: TIME 854.08 LOAD: AVG 0.301276 MAX 0.317502 PROXIES: TOTAL 1119 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 854.083 LDB: =============== DONE WITH MIGRATION ================ 854.084 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 -106.047 -165.001 153.46 -165.001 -359.412 226.811 153.46 226.811 -468.938 GPRESSURE: 98000 -190.019 -197.638 140.78 -89.7222 -291.854 302.813 250.47 110.585 -387.078 PRESSAVG: 98000 42.7595 43.8792 1.09097 43.8792 41.3068 -82.8762 1.09097 -82.8762 -3.57772 GPRESSAVG: 98000 42.3159 44.3097 0.748354 42.1403 43.0729 -82.889 2.03806 -83.5468 -3.01859 TIMING: 98000 CPU: 854.362, 0.00864484/step Wall: 854.362, 0.00864484/step, 0.00480269 hours remaining, 3856.718750 MB of memory in use. ENERGY: 98000 1906.0434 10290.1705 6875.4600 96.3068 -67799.0233 -667.7483 0.0000 0.0000 22032.6561 -27266.1348 311.3546 -49298.7909 -27046.6879 310.8637 -311.4654 -289.6505 311208.5189 26.8295 27.4567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 REASSIGNING VELOCITIES AT STEP 98500 TO 310 KELVIN. PRESSURE: 98500 766.865 -124.706 261.279 -124.706 473.959 -229.48 261.279 -229.48 174.423 GPRESSURE: 98500 848.501 -154.408 224.993 -28.0202 454.301 -102.353 -93.76 -302.765 212.619 PRESSAVG: 98500 -3.57152 -6.20728 -15.6439 -6.20728 -3.22483 2.64746 -15.6439 2.64746 4.84739 GPRESSAVG: 98500 -3.83981 -4.62398 -18.1196 -7.09256 -3.65218 3.35297 -13.9972 1.82645 6.33463 TIMING: 98500 CPU: 858.684, 0.00864331/step Wall: 858.684, 0.00864331/step, 0.00360138 hours remaining, 3856.718750 MB of memory in use. ENERGY: 98500 1839.0151 10360.2050 6872.0475 83.3955 -67800.1159 -634.0228 0.0000 0.0000 22086.2583 -27193.2173 312.1121 -49279.4755 -26915.3236 309.7941 471.7489 505.1401 310729.5641 -0.6497 -0.3858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 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 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 538.921 -61.7428 407.46 -61.7428 -28.1435 256.094 407.46 256.094 218.398 GPRESSURE: 99000 484.084 25.9584 337.323 -33.0268 51.2622 307.369 199.5 277.08 297.728 PRESSAVG: 99000 133.36 -34.5315 -12.4544 -34.5315 119.431 48.0506 -12.4544 48.0506 12.888 GPRESSAVG: 99000 132.03 -35.6952 -12.1067 -33.3935 119.747 46.6777 -10.25 48.3164 11.6318 TIMING: 99000 CPU: 863.046, 0.00872442/step Wall: 863.046, 0.00872442/step, 0.00242345 hours remaining, 3856.718750 MB of memory in use. ENERGY: 99000 1833.7408 10314.4778 6880.3758 80.2640 -68162.5726 -378.7896 0.0000 0.0000 21954.6658 -27477.8381 310.2525 -49432.5038 -27264.3599 309.0930 243.0585 277.6915 309131.0258 88.5596 87.8031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 867.616 LDB: ============== END OF LOAD BALANCING =============== 867.616 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 867.619 LDB: ============= START OF LOAD BALANCING ============== 867.966 LDB: Largest compute 146 load 0.041565 is 13.7% of average load 0.302705 LDB: Average compute 0.010268 is 3.4% of average load 0.302705 LDB: TIME 867.968 LOAD: AVG 0.302705 MAX 0.329719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.72 MB LDB: TIME 867.971 LOAD: AVG 0.302705 MAX 0.329719 PROXIES: TOTAL 1119 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3856.72 MB LDB: TIME 867.975 LOAD: AVG 0.302705 MAX 0.319287 PROXIES: TOTAL 1119 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3856.72 MB LDB: ============== END OF LOAD BALANCING =============== 867.977 LDB: =============== DONE WITH MIGRATION ================ 867.979 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 -135.137 -36.7503 356.195 -36.7503 -816.708 -441.553 356.195 -441.553 -333.001 GPRESSURE: 99500 -119.428 -75.6078 375.416 -220.271 -795.555 -514.736 333.696 -409.416 -287.39 PRESSAVG: 99500 108.484 35.8669 -17.0904 35.8669 -13.2585 34.2513 -17.0904 34.2513 -7.94985 GPRESSAVG: 99500 108.601 35.4688 -13.7819 36.372 -12.4447 33.4348 -15.8126 33.9716 -8.72741 TIMING: 99500 CPU: 867.408, 0.00872441/step Wall: 867.408, 0.00872441/step, 0.00121172 hours remaining, 3856.718750 MB of memory in use. ENERGY: 99500 1906.4842 10263.2291 6921.6461 100.1238 -67728.6737 -686.2745 0.0000 0.0000 21964.6513 -27258.8137 310.3936 -49223.4650 -26932.5946 309.5196 -428.2824 -400.7911 310769.8772 29.0918 29.1430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 -90.8196 -242.604 -374.694 -242.604 285.056 -50.6052 -374.694 -50.6052 -376.267 GPRESSURE: 100000 23.9248 70.8544 -469.468 -193.953 232.378 -200.387 -191.965 44.6034 -274.498 PRESSAVG: 100000 47.4194 -22.3231 61.9421 -22.3231 13.7805 -21.5021 61.9421 -21.5021 3.21069 GPRESSAVG: 100000 47.9537 -24.008 62.1422 -22.7843 12.6524 -22.5151 59.9476 -21.5053 4.26383 TIMING: 100000 CPU: 871.7, 0.0085836/step Wall: 871.7, 0.0085836/step, 0 hours remaining, 3862.718750 MB of memory 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 1878.5118 10331.0960 6871.6488 84.0324 -67782.7530 -561.1227 0.0000 0.0000 22112.2940 -27066.2928 312.4800 -49178.5868 -26718.0195 310.0882 -60.6769 -6.0650 310778.6754 21.4702 21.6233 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: 873.779175 CPUTime: 873.779175 Memory: 3862.718750 MB End of program Application 5737505 resources: utime ~111422s, stime ~480s, Rss ~45252, inblocks ~111515, outblocks ~942236