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 nid01124 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0787699 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_2 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 74.917 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 -0.000382649 -0.000150773 4.89315e-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 1395848917 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 5120 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.0364 Info: TIME FOR READING PDB FILE: 0.13009 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32301 ATOMS Info: 27060 BONDS Info: 37456 ANGLES Info: 44986 DIHEDRALS Info: 290 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25694 RIGID BONDS Info: 71209 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188787 amu Info: TOTAL CHARGE = 6.7763e-06 e Info: MASS DENSITY = 1.00578 g/cm^3 Info: ATOM DENSITY = 0.10363 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.3471 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.00102711 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.20185 s, 3322.03 MB of memory in use Info: Startup phase 2 took 0.000459909 s, 3322.03 MB of memory in use Info: Startup phase 3 took 0.000215054 s, 3322.03 MB of memory in use Info: PATCH GRID IS 7 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY -0.0826532 0.011646 0.00219043 Info: LARGEST PATCH (69) HAS 427 ATOMS Info: Startup phase 4 took 0.024164 s, 3327.2 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 0.00686598 s, 3327.2 MB of memory in use Info: Startup phase 6 took 0.00586605 s, 3327.2 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.012392 s, 3327.2 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 0.0103319 s, 3327.2 MB of memory in use Info: Startup phase 9 took 0.000263214 s, 3327.2 MB of memory in use Info: Startup phase 10 took 8.4877e-05 s, 3327.2 MB of memory in use Info: Finished startup at 1.61062 s, 3327.2 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 -289.364 35.9752 -145.283 35.9752 -127.694 152.027 -145.283 152.027 -1042.46 GPRESSURE: 0 -471.094 119.048 -120.862 69.2071 -52.8807 134.003 -117.407 273.76 -889.345 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1920.5746 10368.9515 6819.1006 86.6075 -67627.1045 -804.0516 0.0000 0.0000 22108.4757 -27127.4462 312.4743 -49235.9219 -26953.0688 312.4743 -486.5073 -471.1066 311695.2732 -486.5073 -471.1066 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.7303 LDB: ============== END OF LOAD BALANCING =============== 1.73068 LDB: =============== DONE WITH MIGRATION ================ 1.73252 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.14262 LDB: Largest compute 168 load 0.092325 is 39.3% of average load 0.234685 LDB: Average compute 0.009690 is 4.1% of average load 0.234685 LDB: Partitioning computes with target load 0.023468 LDB: Partitioning compute 136 with load 0.054318 by 3 LDB: Partitioning compute 1312 with load 0.080208 by 4 LDB: Partitioning compute 1326 with load 0.033930 by 2 LDB: Partitioning compute 157 with load 0.053580 by 3 LDB: Partitioning compute 1774 with load 0.071119 by 4 LDB: Partitioning compute 1788 with load 0.024626 by 2 LDB: Partitioning compute 148 with load 0.051809 by 3 LDB: Partitioning compute 1576 with load 0.068922 by 3 LDB: Partitioning compute 1590 with load 0.026453 by 2 LDB: Partitioning compute 101 with load 0.053004 by 3 LDB: Partitioning compute 542 with load 0.083722 by 4 LDB: Partitioning compute 556 with load 0.032109 by 2 LDB: Partitioning compute 139 with load 0.051384 by 3 LDB: Partitioning compute 1378 with load 0.074637 by 4 LDB: Partitioning compute 1392 with load 0.029939 by 2 LDB: Partitioning compute 122 with load 0.053697 by 3 LDB: Partitioning compute 1004 with load 0.086081 by 4 LDB: Partitioning compute 1018 with load 0.027656 by 2 LDB: Partitioning compute 152 with load 0.058583 by 3 LDB: Partitioning compute 1664 with load 0.090513 by 4 LDB: Partitioning compute 1668 with load 0.025403 by 2 LDB: Partitioning compute 1678 with load 0.027941 by 2 LDB: Partitioning compute 143 with load 0.054306 by 3 LDB: Partitioning compute 1466 with load 0.074391 by 4 LDB: Partitioning compute 1480 with load 0.026429 by 2 LDB: Partitioning compute 128 with load 0.051868 by 3 LDB: Partitioning compute 1136 with load 0.070931 by 4 LDB: Partitioning compute 1150 with load 0.029927 by 2 LDB: Partitioning compute 88 with load 0.052847 by 3 LDB: Partitioning compute 256 with load 0.086844 by 4 LDB: Partitioning compute 260 with load 0.024724 by 2 LDB: Partitioning compute 270 with load 0.031519 by 2 LDB: Partitioning compute 103 with load 0.056262 by 3 LDB: Partitioning compute 586 with load 0.078695 by 4 LDB: Partitioning compute 600 with load 0.028662 by 2 LDB: Partitioning compute 96 with load 0.055450 by 3 LDB: Partitioning compute 432 with load 0.081590 by 4 LDB: Partitioning compute 436 with load 0.024794 by 2 LDB: Partitioning compute 446 with load 0.034023 by 2 LDB: Partitioning compute 117 with load 0.048671 by 3 LDB: Partitioning compute 894 with load 0.067285 by 3 LDB: Partitioning compute 151 with load 0.042555 by 2 LDB: Partitioning compute 1642 with load 0.072093 by 4 LDB: Partitioning compute 1656 with load 0.023605 by 2 LDB: Partitioning compute 159 with load 0.055057 by 3 LDB: Partitioning compute 1818 with load 0.079432 by 4 LDB: Partitioning compute 1822 with load 0.023871 by 2 LDB: Partitioning compute 1832 with load 0.028629 by 2 LDB: Partitioning compute 112 with load 0.046849 by 2 LDB: Partitioning compute 784 with load 0.064642 by 3 LDB: Partitioning compute 95 with load 0.048877 by 3 LDB: Partitioning compute 410 with load 0.081869 by 4 LDB: Partitioning compute 424 with load 0.031338 by 2 LDB: Partitioning compute 145 with load 0.048339 by 3 LDB: Partitioning compute 1510 with load 0.076475 by 4 LDB: Partitioning compute 1514 with load 0.024608 by 2 LDB: Partitioning compute 1524 with load 0.028996 by 2 LDB: Partitioning compute 116 with load 0.049831 by 3 LDB: Partitioning compute 872 with load 0.083334 by 4 LDB: Partitioning compute 876 with load 0.024771 by 2 LDB: Partitioning compute 886 with load 0.030449 by 2 LDB: Partitioning compute 129 with load 0.050885 by 3 LDB: Partitioning compute 1158 with load 0.084809 by 4 LDB: Partitioning compute 1162 with load 0.023802 by 2 LDB: Partitioning compute 1172 with load 0.030804 by 2 LDB: Partitioning compute 137 with load 0.054741 by 3 LDB: Partitioning compute 1334 with load 0.074298 by 4 LDB: Partitioning compute 1348 with load 0.028221 by 2 LDB: Partitioning compute 150 with load 0.051426 by 3 LDB: Partitioning compute 1620 with load 0.067500 by 3 LDB: Partitioning compute 1624 with load 0.024463 by 2 LDB: Partitioning compute 1634 with load 0.024574 by 2 LDB: Partitioning compute 91 with load 0.054772 by 3 LDB: Partitioning compute 322 with load 0.087405 by 4 LDB: Partitioning compute 326 with load 0.025491 by 2 LDB: Partitioning compute 336 with load 0.033989 by 2 LDB: Partitioning compute 158 with load 0.052947 by 3 LDB: Partitioning compute 1796 with load 0.082466 by 4 LDB: Partitioning compute 1800 with load 0.024398 by 2 LDB: Partitioning compute 1810 with load 0.024480 by 2 LDB: Partitioning compute 87 with load 0.047711 by 3 LDB: Partitioning compute 234 with load 0.073528 by 4 LDB: Partitioning compute 248 with load 0.025496 by 2 LDB: Partitioning compute 102 with load 0.050796 by 3 LDB: Partitioning compute 564 with load 0.083720 by 4 LDB: Partitioning compute 568 with load 0.024025 by 2 LDB: Partitioning compute 578 with load 0.032443 by 2 LDB: Partitioning compute 98 with load 0.049643 by 3 LDB: Partitioning compute 476 with load 0.072670 by 4 LDB: Partitioning compute 490 with load 0.027554 by 2 LDB: Partitioning compute 123 with load 0.051821 by 3 LDB: Partitioning compute 1026 with load 0.072780 by 4 LDB: Partitioning compute 1040 with load 0.026242 by 2 LDB: Partitioning compute 166 with load 0.044245 by 2 LDB: Partitioning compute 1972 with load 0.066048 by 3 LDB: Partitioning compute 1986 with load 0.024913 by 2 LDB: Partitioning compute 160 with load 0.051305 by 3 LDB: Partitioning compute 1840 with load 0.079840 by 4 LDB: Partitioning compute 1844 with load 0.024935 by 2 LDB: Partitioning compute 1854 with load 0.026685 by 2 LDB: Partitioning compute 144 with load 0.054518 by 3 LDB: Partitioning compute 1488 with load 0.078344 by 4 LDB: Partitioning compute 1492 with load 0.027483 by 2 LDB: Partitioning compute 1502 with load 0.033112 by 2 LDB: Partitioning compute 107 with load 0.052303 by 3 LDB: Partitioning compute 674 with load 0.077322 by 4 LDB: Partitioning compute 678 with load 0.024180 by 2 LDB: Partitioning compute 165 with load 0.051504 by 3 LDB: Partitioning compute 1950 with load 0.076285 by 4 LDB: Partitioning compute 1964 with load 0.025544 by 2 LDB: Partitioning compute 104 with load 0.056773 by 3 LDB: Partitioning compute 608 with load 0.084922 by 4 LDB: Partitioning compute 612 with load 0.025964 by 2 LDB: Partitioning compute 622 with load 0.031275 by 2 LDB: Partitioning compute 89 with load 0.055838 by 3 LDB: Partitioning compute 278 with load 0.077251 by 4 LDB: Partitioning compute 292 with load 0.028964 by 2 LDB: Partitioning compute 138 with load 0.053525 by 3 LDB: Partitioning compute 1356 with load 0.081825 by 4 LDB: Partitioning compute 1360 with load 0.025300 by 2 LDB: Partitioning compute 1370 with load 0.034898 by 2 LDB: Partitioning compute 134 with load 0.052837 by 3 LDB: Partitioning compute 1268 with load 0.072714 by 4 LDB: Partitioning compute 1272 with load 0.024580 by 2 LDB: Partitioning compute 1282 with load 0.028001 by 2 LDB: Partitioning compute 110 with load 0.041450 by 2 LDB: Partitioning compute 740 with load 0.063298 by 3 LDB: Partitioning compute 141 with load 0.057226 by 3 LDB: Partitioning compute 1422 with load 0.091360 by 4 LDB: Partitioning compute 1426 with load 0.029027 by 2 LDB: Partitioning compute 1436 with load 0.031104 by 2 LDB: Partitioning compute 131 with load 0.050061 by 3 LDB: Partitioning compute 1202 with load 0.074547 by 4 LDB: Partitioning compute 1216 with load 0.029229 by 2 LDB: Partitioning compute 115 with load 0.059103 by 3 LDB: Partitioning compute 850 with load 0.073006 by 4 LDB: Partitioning compute 854 with load 0.023794 by 2 LDB: Partitioning compute 864 with load 0.026583 by 2 LDB: Partitioning compute 164 with load 0.048887 by 3 LDB: Partitioning compute 1928 with load 0.073546 by 4 LDB: Partitioning compute 1942 with load 0.027826 by 2 LDB: Partitioning compute 124 with load 0.057135 by 3 LDB: Partitioning compute 1048 with load 0.072668 by 4 LDB: Partitioning compute 1062 with load 0.028423 by 2 LDB: Partitioning compute 109 with load 0.044605 by 2 LDB: Partitioning compute 718 with load 0.061848 by 3 LDB: Partitioning compute 722 with load 0.023747 by 2 LDB: Partitioning compute 108 with load 0.048337 by 3 LDB: Partitioning compute 696 with load 0.070001 by 3 LDB: Partitioning compute 700 with load 0.023532 by 2 LDB: Partitioning compute 710 with load 0.029057 by 2 LDB: Partitioning compute 130 with load 0.056259 by 3 LDB: Partitioning compute 1180 with load 0.078234 by 4 LDB: Partitioning compute 1184 with load 0.023966 by 2 LDB: Partitioning compute 1194 with load 0.029982 by 2 LDB: Partitioning compute 140 with load 0.042151 by 2 LDB: Partitioning compute 1400 with load 0.070810 by 4 LDB: Partitioning compute 1414 with load 0.026689 by 2 LDB: Partitioning compute 146 with load 0.050292 by 3 LDB: Partitioning compute 1532 with load 0.066288 by 3 LDB: Partitioning compute 1536 with load 0.023907 by 2 LDB: Partitioning compute 1546 with load 0.029392 by 2 LDB: Partitioning compute 162 with load 0.047408 by 3 LDB: Partitioning compute 1884 with load 0.066054 by 3 LDB: Partitioning compute 1888 with load 0.023853 by 2 LDB: Partitioning compute 97 with load 0.051986 by 3 LDB: Partitioning compute 454 with load 0.074297 by 4 LDB: Partitioning compute 468 with load 0.026519 by 2 LDB: Partitioning compute 111 with load 0.043941 by 2 LDB: Partitioning compute 762 with load 0.068171 by 3 LDB: Partitioning compute 776 with load 0.025780 by 2 LDB: Partitioning compute 125 with load 0.039340 by 2 LDB: Partitioning compute 1070 with load 0.068574 by 3 LDB: Partitioning compute 167 with load 0.051937 by 3 LDB: Partitioning compute 1994 with load 0.068825 by 3 LDB: Partitioning compute 2008 with load 0.026533 by 2 LDB: Partitioning compute 142 with load 0.056563 by 3 LDB: Partitioning compute 1444 with load 0.083276 by 4 LDB: Partitioning compute 1458 with load 0.029956 by 2 LDB: Partitioning compute 118 with load 0.045366 by 2 LDB: Partitioning compute 916 with load 0.065967 by 3 LDB: Partitioning compute 930 with load 0.026115 by 2 LDB: Partitioning compute 132 with load 0.050456 by 3 LDB: Partitioning compute 1224 with load 0.083675 by 4 LDB: Partitioning compute 1228 with load 0.024983 by 2 LDB: Partitioning compute 1238 with load 0.036139 by 2 LDB: Partitioning compute 126 with load 0.054637 by 3 LDB: Partitioning compute 1092 with load 0.074668 by 4 LDB: Partitioning compute 1106 with load 0.030073 by 2 LDB: Partitioning compute 90 with load 0.053756 by 3 LDB: Partitioning compute 300 with load 0.082963 by 4 LDB: Partitioning compute 314 with load 0.028231 by 2 LDB: Partitioning compute 147 with load 0.052362 by 3 LDB: Partitioning compute 1554 with load 0.082059 by 4 LDB: Partitioning compute 1558 with load 0.024508 by 2 LDB: Partitioning compute 1568 with load 0.028168 by 2 LDB: Partitioning compute 153 with load 0.061367 by 3 LDB: Partitioning compute 1686 with load 0.086885 by 4 LDB: Partitioning compute 1690 with load 0.027482 by 2 LDB: Partitioning compute 1700 with load 0.031400 by 2 LDB: Partitioning compute 94 with load 0.043606 by 2 LDB: Partitioning compute 388 with load 0.064686 by 3 LDB: Partitioning compute 402 with load 0.029410 by 2 LDB: Partitioning compute 113 with load 0.050033 by 3 LDB: Partitioning compute 806 with load 0.076935 by 4 LDB: Partitioning compute 820 with load 0.026746 by 2 LDB: Partitioning compute 86 with load 0.054247 by 3 LDB: Partitioning compute 212 with load 0.077812 by 4 LDB: Partitioning compute 216 with load 0.024070 by 2 LDB: Partitioning compute 226 with load 0.034256 by 2 LDB: Partitioning compute 163 with load 0.045179 by 2 LDB: Partitioning compute 1906 with load 0.065378 by 3 LDB: Partitioning compute 1920 with load 0.025753 by 2 LDB: Partitioning compute 155 with load 0.048337 by 3 LDB: Partitioning compute 1730 with load 0.063530 by 3 LDB: Partitioning compute 154 with load 0.052849 by 3 LDB: Partitioning compute 1708 with load 0.075268 by 4 LDB: Partitioning compute 1722 with load 0.027574 by 2 LDB: Partitioning compute 149 with load 0.050700 by 3 LDB: Partitioning compute 1598 with load 0.074478 by 4 LDB: Partitioning compute 1612 with load 0.026256 by 2 LDB: Partitioning compute 114 with load 0.045185 by 2 LDB: Partitioning compute 828 with load 0.072686 by 4 LDB: Partitioning compute 99 with load 0.051594 by 3 LDB: Partitioning compute 498 with load 0.077062 by 4 LDB: Partitioning compute 512 with load 0.027537 by 2 LDB: Partitioning compute 92 with load 0.056272 by 3 LDB: Partitioning compute 344 with load 0.087878 by 4 LDB: Partitioning compute 358 with load 0.031085 by 2 LDB: Partitioning compute 100 with load 0.056330 by 3 LDB: Partitioning compute 520 with load 0.085033 by 4 LDB: Partitioning compute 524 with load 0.025585 by 2 LDB: Partitioning compute 534 with load 0.033405 by 2 LDB: Partitioning compute 156 with load 0.042852 by 2 LDB: Partitioning compute 1752 with load 0.071502 by 4 LDB: Partitioning compute 119 with load 0.052963 by 3 LDB: Partitioning compute 938 with load 0.071667 by 4 LDB: Partitioning compute 120 with load 0.051123 by 3 LDB: Partitioning compute 960 with load 0.080842 by 4 LDB: Partitioning compute 964 with load 0.023814 by 2 LDB: Partitioning compute 974 with load 0.030108 by 2 LDB: Partitioning compute 127 with load 0.052278 by 3 LDB: Partitioning compute 1114 with load 0.072226 by 4 LDB: Partitioning compute 1118 with load 0.023972 by 2 LDB: Partitioning compute 1128 with load 0.028325 by 2 LDB: Partitioning compute 85 with load 0.056241 by 3 LDB: Partitioning compute 190 with load 0.084970 by 4 LDB: Partitioning compute 194 with load 0.024201 by 2 LDB: Partitioning compute 204 with load 0.031283 by 2 LDB: Partitioning compute 105 with load 0.056304 by 3 LDB: Partitioning compute 630 with load 0.083125 by 4 LDB: Partitioning compute 644 with load 0.031435 by 2 LDB: Partitioning compute 106 with load 0.048665 by 3 LDB: Partitioning compute 652 with load 0.069176 by 3 LDB: Partitioning compute 666 with load 0.024440 by 2 LDB: Partitioning compute 133 with load 0.054276 by 3 LDB: Partitioning compute 1246 with load 0.082895 by 4 LDB: Partitioning compute 1250 with load 0.025417 by 2 LDB: Partitioning compute 1260 with load 0.030211 by 2 LDB: Partitioning compute 84 with load 0.062848 by 3 LDB: Partitioning compute 168 with load 0.092325 by 4 LDB: Partitioning compute 172 with load 0.028317 by 2 LDB: Partitioning compute 182 with load 0.031111 by 2 LDB: Partitioning compute 135 with load 0.051584 by 3 LDB: Partitioning compute 1290 with load 0.075122 by 4 LDB: Partitioning compute 1294 with load 0.023921 by 2 LDB: Partitioning compute 1304 with load 0.029680 by 2 LDB: Partitioning compute 121 with load 0.052979 by 3 LDB: Partitioning compute 982 with load 0.080313 by 4 LDB: Partitioning compute 986 with load 0.026653 by 2 LDB: Partitioning compute 996 with load 0.028395 by 2 LDB: Partitioning compute 93 with load 0.057006 by 3 LDB: Partitioning compute 366 with load 0.076556 by 4 LDB: Partitioning compute 370 with load 0.026715 by 2 LDB: Partitioning compute 380 with load 0.030592 by 2 LDB: Partitioning compute 161 with load 0.052091 by 3 LDB: Partitioning compute 1862 with load 0.076071 by 4 LDB: Partitioning compute 1876 with load 0.024716 by 2 LDB: Increased migratable compute count from 2352 to 2851 LDB: Largest unpartitionable compute is 0.014506 LDB: ============== END OF LOAD BALANCING =============== 2.14747 LDB: =============== DONE WITH MIGRATION ================ 2.15344 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0128243 s/step 0.0742147 days/ns 3327.2 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.25732 LDB: ============== END OF LOAD BALANCING =============== 2.25746 LDB: =============== DONE WITH MIGRATION ================ 2.25845 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.66107 LDB: Largest compute 3279 load 0.025398 is 10.9% of average load 0.233545 LDB: Average compute 0.007949 is 3.4% of average load 0.233545 LDB: TIME 2.66406 LOAD: AVG 0.233545 MAX 0.40169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.2 MB LDB: TIME 2.67327 LOAD: AVG 0.233545 MAX 0.280195 PROXIES: TOTAL 1014 MAXPE 15 MAXPATCH 16 TorusLB MEM: 3327.2 MB LDB: ============== END OF LOAD BALANCING =============== 2.68092 LDB: =============== DONE WITH MIGRATION ================ 2.68564 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0125459 s/step 0.0726036 days/ns 3357.2 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.06306 LDB: Largest compute 3352 load 0.036271 is 12.2% of average load 0.297785 LDB: Average compute 0.010327 is 3.5% of average load 0.297785 LDB: TIME 3.06607 LOAD: AVG 0.297785 MAX 0.373385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3393.2 MB LDB: TIME 3.06801 LOAD: AVG 0.297785 MAX 0.373385 PROXIES: TOTAL 1014 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3393.2 MB LDB: TIME 3.10861 LOAD: AVG 0.297785 MAX 0.314103 PROXIES: TOTAL 1139 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3393.2 MB LDB: ============== END OF LOAD BALANCING =============== 3.11261 LDB: =============== DONE WITH MIGRATION ================ 3.11602 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.00950397 s/step 0.0549998 days/ns 3393.2 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.49228 LDB: Largest compute 3278 load 0.036119 is 11.9% of average load 0.303124 LDB: Average compute 0.010400 is 3.4% of average load 0.303124 LDB: TIME 3.49452 LOAD: AVG 0.303124 MAX 0.355933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3399.2 MB LDB: TIME 3.49665 LOAD: AVG 0.303124 MAX 0.355933 PROXIES: TOTAL 1139 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3399.2 MB LDB: TIME 3.51029 LOAD: AVG 0.303124 MAX 0.319746 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3399.2 MB LDB: ============== END OF LOAD BALANCING =============== 3.51287 LDB: =============== DONE WITH MIGRATION ================ 3.51479 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00927535 s/step 0.0536768 days/ns 3399.2 MB memory Info: Benchmark time: 128 CPUs 0.00852342 s/step 0.0493254 days/ns 3399.2 MB memory Info: Benchmark time: 128 CPUs 0.00843092 s/step 0.0487901 days/ns 3399.2 MB memory OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.004 seconds, 3537.984 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.002 seconds, 3537.984 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -602.683 471.919 338.106 471.919 61.9203 -76.1056 338.106 -76.1056 -641.17 GPRESSURE: 500 -642.004 420.724 220.063 311.334 49.2302 -75.7742 222.37 -43.147 -569.143 PRESSAVG: 500 -52.842 -2.72462 53.9503 -2.72462 90.6579 17.5823 53.9503 17.5823 -6.69209 GPRESSAVG: 500 -53.919 -4.08998 55.6579 -2.54325 90.6361 18.6373 53.5337 14.6321 -4.6215 TIMING: 500 CPU: 4.81626, 0.00953426/step Wall: 4.81626, 0.00953426/step, 0.263516 hours remaining, 3537.984375 MB of memory in use. ENERGY: 500 1943.4558 10392.4403 6916.8282 88.8907 -67672.1432 -534.4440 0.0000 0.0000 22004.3216 -26860.6506 311.0022 -48864.9722 -26726.2477 312.2291 -393.9777 -387.3057 312700.4537 10.3746 10.6985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.003 seconds, 3568.125 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.003 seconds, 3568.125 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -81.7735 -534.501 -170.895 -534.501 -605.962 -150.478 -170.895 -150.478 -144.678 GPRESSURE: 1000 -85.3576 -528.132 0.743873 -378.512 -509.392 -201.497 -203.912 57.5448 -160.871 PRESSAVG: 1000 -40.7204 -25.2402 -7.81807 -25.2402 25.1207 -9.25413 -7.81807 -9.25413 -2.9283 GPRESSAVG: 1000 -39.7872 -24.028 -7.99146 -26.3545 26.4975 -11.1555 -6.93909 -8.64733 -4.03672 TIMING: 1000 CPU: 9.03549, 0.00843845/step Wall: 9.03549, 0.00843845/step, 0.232057 hours remaining, 3568.125000 MB of memory in use. ENERGY: 1000 1821.6591 10416.9038 6907.6808 85.6232 -67442.5416 -782.1856 0.0000 0.0000 22009.1079 -26983.7524 311.0699 -48992.8603 -26932.4428 312.1442 -277.4711 -251.8733 311979.9338 -6.1760 -5.7755 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 0.029 seconds, 3586.125 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.002 seconds, 3586.125 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 -92.3393 -257.41 133.115 -257.41 160.366 29.639 133.115 29.639 -44.1593 GPRESSURE: 1500 -74.3112 -430.115 -13.8189 42.0113 213.046 25.6527 -10.9075 118.362 -57.0131 PRESSAVG: 1500 -25.7456 -5.62199 24.9512 -5.62199 106.492 20.0862 24.9512 20.0862 16.4824 GPRESSAVG: 1500 -27.0299 -3.82051 24.4584 -5.86431 107.172 20.1293 24.5414 22.2749 15.9485 TIMING: 1500 CPU: 13.3574, 0.0086439/step Wall: 13.3574, 0.0086439/step, 0.236507 hours remaining, 3586.125000 MB of memory in use. ENERGY: 1500 1802.4527 10421.6761 6925.7161 78.5141 -67686.6082 -651.3554 0.0000 0.0000 21898.3972 -27211.2073 309.5051 -49109.6045 -27081.2305 310.7038 7.9557 27.2405 311440.4360 32.4096 32.0302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 16.8209 LDB: ============== END OF LOAD BALANCING =============== 16.821 LDB: =============== DONE WITH MIGRATION ================ 16.822 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17.1628 LDB: Largest compute 732 load 0.038805 is 13.1% of average load 0.296769 LDB: Average compute 0.010151 is 3.4% of average load 0.296769 LDB: TIME 17.166 LOAD: AVG 0.296769 MAX 0.326638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3586.12 MB LDB: TIME 17.1671 LOAD: AVG 0.296769 MAX 0.326638 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3586.12 MB LDB: TIME 17.1737 LOAD: AVG 0.296769 MAX 0.312978 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3586.12 MB LDB: ============== END OF LOAD BALANCING =============== 17.176 LDB: =============== DONE WITH MIGRATION ================ 17.178 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.004 seconds, 3622.125 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.050 seconds, 3622.125 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 -53.1117 -251.776 155.579 -251.776 59.81 201.548 155.579 201.548 197.591 GPRESSURE: 2000 99.7202 -279.063 114.508 -257.363 -29.9381 272.471 340.41 112.25 95.3175 PRESSAVG: 2000 -48.9076 -3.18125 33.8554 -3.18125 -46.0675 11.3926 33.8554 11.3926 12.9644 GPRESSAVG: 2000 -49.8797 -4.55151 35.0025 -2.50594 -44.1551 11.9099 34.4384 10.962 12.6667 TIMING: 2000 CPU: 17.6764, 0.008638/step Wall: 17.6764, 0.00863799/step, 0.235145 hours remaining, 3622.125000 MB of memory in use. ENERGY: 2000 1850.5295 10379.8997 6872.4168 68.7323 -67825.9562 -638.9536 0.0000 0.0000 21820.5068 -27472.8248 308.4042 -49293.3315 -27415.8069 309.7236 68.0964 55.0332 311044.2347 -27.3369 -27.1227 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 0.008 seconds, 3628.125 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, 3628.125 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 581.331 279.668 -197.355 279.668 -95.4622 -346.299 -197.355 -346.299 -142.434 GPRESSURE: 2500 432.537 245.848 -241.4 325.44 28.761 -221.815 -128.1 -127.754 -71.5794 PRESSAVG: 2500 -39.6506 -15.4229 25.6537 -15.4229 2.78904 -12.0923 25.6537 -12.0923 13.5836 GPRESSAVG: 2500 -41.7017 -14.7028 24.8853 -15.8935 4.67173 -10.2149 24.2395 -13.1258 13.3821 TIMING: 2500 CPU: 21.9107, 0.00846854/step Wall: 21.9107, 0.00846854/step, 0.229356 hours remaining, 3628.125000 MB of memory in use. ENERGY: 2500 1851.1116 10357.6844 6824.7293 84.3607 -67494.6637 -640.5601 0.0000 0.0000 22060.0198 -26957.3181 311.7894 -49017.3379 -26762.2782 309.8756 114.4782 129.9063 311957.8770 -7.7593 -7.8826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.011 seconds, 3640.125 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 417.099 10.9615 336.801 10.9615 -27.8506 -62.3957 336.801 -62.3957 -632.782 GPRESSURE: 3000 388.427 38.7916 155.674 3.44261 -11.0233 -93.9786 251.982 122.475 -548.851 PRESSAVG: 3000 70.5989 58.1772 56.1085 58.1772 54.9288 6.34858 56.1085 6.34858 3.98867 GPRESSAVG: 3000 71.0511 57.7209 54.3886 57.5692 56.0142 5.88255 56.4156 8.22091 3.97197 TIMING: 3000 CPU: 26.1759, 0.00853035/step Wall: 26.1759, 0.00853035/step, 0.229845 hours remaining, 3640.125000 MB of memory in use. ENERGY: 3000 1880.3796 10314.2325 6911.3649 74.3267 -67477.9267 -724.3989 0.0000 0.0000 21971.1390 -27050.8830 310.5332 -49022.0220 -26887.5534 311.3174 -81.1778 -57.1490 311758.5351 43.1721 43.6791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 30.505 LDB: ============== END OF LOAD BALANCING =============== 30.5052 LDB: =============== DONE WITH MIGRATION ================ 30.5062 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30.847 LDB: Largest compute 3285 load 0.036748 is 12.3% of average load 0.298275 LDB: Average compute 0.010153 is 3.4% of average load 0.298275 LDB: TIME 30.8503 LOAD: AVG 0.298275 MAX 0.335477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3640.12 MB LDB: TIME 30.8525 LOAD: AVG 0.298275 MAX 0.335477 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3640.12 MB LDB: TIME 30.8591 LOAD: AVG 0.298275 MAX 0.314569 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3640.12 MB LDB: ============== END OF LOAD BALANCING =============== 30.8619 LDB: =============== DONE WITH MIGRATION ================ 30.8649 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES The last position output (seq=3500) takes 0.007 seconds, 3646.125 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 -158.836 -83.5908 172.613 -83.5908 -520.609 50.9636 172.613 50.9636 768.541 GPRESSURE: 3500 -189.408 -72.9128 59.1749 -252.12 -429.971 55.6074 218.511 119.841 690.873 PRESSAVG: 3500 21.2011 63.4978 -43.0557 63.4978 10.0635 23.2062 -43.0557 23.2062 5.11699 GPRESSAVG: 3500 21.0947 66.6447 -42.3642 60.7899 8.77904 24.7891 -43.9437 21.2133 5.39144 TIMING: 3500 CPU: 30.4676, 0.00858342/step Wall: 30.4676, 0.00858342/step, 0.230083 hours remaining, 3646.125000 MB of memory in use. ENERGY: 3500 1852.7545 10299.1180 6928.2159 86.2258 -67524.1942 -647.7022 0.0000 0.0000 21780.0567 -27225.5254 307.8325 -49005.5821 -27127.4357 311.6551 29.6986 23.8313 313203.8705 12.1272 11.7551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.004 seconds, 3652.125 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 -127.827 -167.613 74.3703 -167.613 530.986 238.316 74.3703 238.316 513.029 GPRESSURE: 4000 -156.999 -1.02637 46.9445 -128.469 438.504 88.3107 37.7234 289.082 629.998 PRESSAVG: 4000 -12.054 -15.014 118.489 -15.014 51.2506 -22.6449 118.489 -22.6449 1.8923 GPRESSAVG: 4000 -11.8589 -13.6958 120.866 -13.2281 51.3587 -23.7636 118.35 -23.1206 4.12457 TIMING: 4000 CPU: 34.6704, 0.00840562/step Wall: 34.6704, 0.00840562/step, 0.22415 hours remaining, 3652.125000 MB of memory in use. ENERGY: 4000 1847.3802 10487.9615 6965.5568 87.3430 -67698.2455 -540.7708 0.0000 0.0000 21909.9768 -26940.7980 309.6688 -48850.7748 -26818.1772 311.1876 305.3961 303.8343 312434.2380 13.6963 14.5415 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 0.016 seconds, 3652.262 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 -778.435 472.482 458.231 472.482 -160.203 147.184 458.231 147.184 -227.184 GPRESSURE: 4500 -633.474 463.565 464.844 412.423 -81.8749 64.886 476.347 135.011 -386.761 PRESSAVG: 4500 10.3114 3.64991 115.661 3.64991 -47.0045 74.0331 115.661 74.0331 3.53541 GPRESSAVG: 4500 9.00379 4.4909 114.027 5.29002 -49.3938 75.8859 117.179 73.742 3.61416 TIMING: 4500 CPU: 38.9401, 0.00853936/step Wall: 38.9401, 0.00853936/step, 0.22653 hours remaining, 3652.261719 MB of memory in use. ENERGY: 4500 1905.4650 10356.3873 6859.9053 96.4230 -67703.2894 -557.4549 0.0000 0.0000 21896.3816 -27146.1821 309.4766 -49042.5637 -26958.5304 310.9052 -388.6072 -367.3699 312346.3196 -11.0526 -12.2586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 44.1081 LDB: ============== END OF LOAD BALANCING =============== 44.1082 LDB: =============== DONE WITH MIGRATION ================ 44.1092 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44.4498 LDB: Largest compute 3352 load 0.040473 is 13.6% of average load 0.297507 LDB: Average compute 0.010141 is 3.4% of average load 0.297507 LDB: TIME 44.4529 LOAD: AVG 0.297507 MAX 0.329929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.26 MB LDB: TIME 44.4543 LOAD: AVG 0.297507 MAX 0.329929 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.26 MB LDB: TIME 44.4584 LOAD: AVG 0.297507 MAX 0.313829 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.26 MB LDB: ============== END OF LOAD BALANCING =============== 44.4609 LDB: =============== DONE WITH MIGRATION ================ 44.4626 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.003 seconds, 3652.262 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 109.772 188.561 -487.064 188.561 -858.553 -57.5484 -487.064 -57.5484 84.3444 GPRESSURE: 5000 57.6149 284.092 -296.485 346.183 -751.409 -223.586 -637.708 -203.955 136.514 PRESSAVG: 5000 31.761 2.47034 62.0977 2.47034 4.62002 38.9011 62.0977 38.9011 6.94892 GPRESSAVG: 5000 29.9184 4.63684 63.5514 1.0989 5.61023 37.7086 62.7408 36.4921 9.60033 TIMING: 5000 CPU: 43.2245, 0.00856881/step Wall: 43.2245, 0.00856881/step, 0.226121 hours remaining, 3652.261719 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 1821.2946 10329.5345 6924.6947 88.8390 -67607.9514 -669.7393 0.0000 0.0000 22061.7190 -27051.6090 311.8135 -49113.3280 -26800.2483 309.7415 -221.4788 -185.7599 312022.8273 14.4433 15.0430 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 30.1458 40.5584 98.7231 40.5584 -242.794 -17.9352 98.7231 -17.9352 23.7981 GPRESSURE: 5500 66.1447 -37.0308 137.057 9.232 -171.021 -29.2667 -41.7668 124.237 -26.0541 PRESSAVG: 5500 8.42811 14.8153 38.5629 14.8153 -65.9879 38.234 38.5629 38.234 -23.5519 GPRESSAVG: 5500 9.61789 14.5674 38.7606 15.1004 -65.7003 38.5568 40.7975 39.1203 -23.3664 TIMING: 5500 CPU: 47.4633, 0.00847757/step Wall: 47.4633, 0.00847757/step, 0.222536 hours remaining, 3664.261719 MB of memory in use. ENERGY: 5500 1836.2760 10312.9440 6883.7967 91.6561 -67834.9180 -530.9745 0.0000 0.0000 21971.4111 -27269.8086 310.5371 -49241.2197 -27025.6520 310.0355 -62.9501 -43.6434 312770.1742 -27.0372 -26.4829 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 234.614 -98.2192 103.037 -98.2192 24.4322 93.3994 103.037 93.3994 -470.306 GPRESSURE: 6000 362.684 -228.007 233.711 -89.2659 20.7803 63.8272 181.596 -20.8376 -596.237 PRESSAVG: 6000 35.2499 -0.795347 45.9615 -0.795347 -54.3632 40.2096 45.9615 40.2096 10.1086 GPRESSAVG: 6000 34.5946 -1.72373 45.9301 -1.68097 -54.5688 40.4293 48.7857 38.4444 11.4569 TIMING: 6000 CPU: 51.7278, 0.0085291/step Wall: 51.7278, 0.0085291/step, 0.222704 hours remaining, 3670.261719 MB of memory in use. ENERGY: 6000 1848.5221 10378.4693 6873.3389 80.5339 -67758.6064 -687.9684 0.0000 0.0000 22139.3407 -27126.3700 312.9105 -49265.7106 -26873.2720 309.0338 -70.4200 -70.9243 311501.7151 -3.0016 -2.8391 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 -356.993 200.775 141.352 200.775 47.2467 445.792 141.352 445.792 199.129 GPRESSURE: 6500 -240.574 74.3976 56.0668 214.586 15.8657 338.117 48.8723 518.438 229.456 PRESSAVG: 6500 -111.234 -11.4197 43.4763 -11.4197 -144.916 23.415 43.4763 23.415 4.73757 GPRESSAVG: 6500 -110.829 -12.1749 44.5079 -13.1886 -145.279 25.3949 44.3952 24.2 4.85909 TIMING: 6500 CPU: 56.0045, 0.00855343/step Wall: 56.0045, 0.00855343/step, 0.222151 hours remaining, 3676.261719 MB of memory in use. ENERGY: 6500 1885.8430 10216.6708 6925.3050 89.7024 -67686.4907 -527.8340 0.0000 0.0000 21830.9946 -27265.8090 308.5525 -49096.8036 -27123.5426 310.3183 -36.8724 1.5823 313012.1793 -83.8040 -83.7499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 57.7632 LDB: ============== END OF LOAD BALANCING =============== 57.7634 LDB: =============== DONE WITH MIGRATION ================ 57.7643 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58.1002 LDB: Largest compute 3057 load 0.037831 is 12.8% of average load 0.296607 LDB: Average compute 0.010114 is 3.4% of average load 0.296607 LDB: TIME 58.1025 LOAD: AVG 0.296607 MAX 0.327416 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3676.26 MB LDB: TIME 58.1048 LOAD: AVG 0.296607 MAX 0.327416 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3676.26 MB LDB: TIME 58.1094 LOAD: AVG 0.296607 MAX 0.312579 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3676.26 MB LDB: ============== END OF LOAD BALANCING =============== 58.1119 LDB: =============== DONE WITH MIGRATION ================ 58.1139 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 7000 TO 310 KELVIN. PRESSURE: 7000 -131.354 233.767 115.74 233.767 -149.46 227.033 115.74 227.033 -109.098 GPRESSURE: 7000 -193.524 -6.64061 -66.9316 281.99 -14.1404 227.86 -2.29975 167.744 -135.246 PRESSAVG: 7000 -158.139 -20.8977 41.8366 -20.8977 -56.0464 19.9501 41.8366 19.9501 -8.90011 GPRESSAVG: 7000 -158.191 -19.402 40.482 -21.675 -53.9943 20.0983 40.4649 19.6041 -8.09774 TIMING: 7000 CPU: 60.2401, 0.00847123/step Wall: 60.2401, 0.00847123/step, 0.21884 hours remaining, 3676.261719 MB of memory in use. ENERGY: 7000 1870.3268 10285.6941 6936.9891 90.7675 -67861.7902 -598.8283 0.0000 0.0000 21828.8018 -27448.0392 308.5215 -49276.8410 -27416.7814 309.4456 -129.9706 -114.3034 312552.6186 -74.3620 -73.4277 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 -132.692 100.197 -10.4818 100.197 -566.715 -354.378 -10.4818 -354.378 -596.304 GPRESSURE: 7500 -136.798 112.939 148.5 151.196 -624.923 -269.875 -7.8622 -289.077 -491.481 PRESSAVG: 7500 -89.1075 -18.5009 35.832 -18.5009 24.4483 -6.37308 35.832 -6.37308 -5.66619 GPRESSAVG: 7500 -89.783 -19.3427 36.7435 -16.2087 23.6588 -5.12948 33.9942 -5.90687 -7.11677 TIMING: 7500 CPU: 64.4625, 0.00844465/step Wall: 64.4625, 0.00844465/step, 0.216981 hours remaining, 3676.261719 MB of memory in use. ENERGY: 7500 1863.4214 10329.7829 6954.7899 97.8043 -67589.3716 -653.8530 0.0000 0.0000 21852.6565 -27144.7695 308.8586 -48997.4261 -26990.4078 310.5762 -431.9036 -417.7341 312812.4193 -23.4418 -24.4137 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 -268.25 -58.4168 450.065 -58.4168 -382.713 -384.308 450.065 -384.308 36.5192 GPRESSURE: 8000 -273.1 52.8651 190.84 -8.71876 -235.656 -505.64 448.664 -259.924 7.81172 PRESSAVG: 8000 -22.9648 52.035 -4.29722 52.035 -137.874 -81.1849 -4.29722 -81.1849 -11.3392 GPRESSAVG: 8000 -23.1289 54.7397 -3.82464 51.9346 -137.938 -80.9963 -5.87067 -83.2722 -10.4417 TIMING: 8000 CPU: 68.7131, 0.00850116/step Wall: 68.7131, 0.00850116/step, 0.217252 hours remaining, 3676.261719 MB of memory in use. ENERGY: 8000 1831.1196 10336.5294 6954.9600 85.4537 -67900.0326 -546.4740 0.0000 0.0000 22023.5786 -27214.8653 311.2744 -49238.4439 -27043.2833 310.5874 -204.8145 -166.9816 311142.1421 -57.3926 -57.1694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 71.3246 LDB: ============== END OF LOAD BALANCING =============== 71.3247 LDB: =============== DONE WITH MIGRATION ================ 71.3259 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71.6688 LDB: Largest compute 3352 load 0.037628 is 12.7% of average load 0.296910 LDB: Average compute 0.010139 is 3.4% of average load 0.296910 LDB: TIME 71.672 LOAD: AVG 0.29691 MAX 0.33054 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3676.26 MB LDB: TIME 71.6735 LOAD: AVG 0.29691 MAX 0.33054 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3676.26 MB LDB: TIME 71.6786 LOAD: AVG 0.29691 MAX 0.31307 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3676.26 MB LDB: ============== END OF LOAD BALANCING =============== 71.6813 LDB: =============== DONE WITH MIGRATION ================ 71.6842 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 8500 WRITING COORDINATES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 8500 TO 310 KELVIN. PRESSURE: 8500 16.5509 176.888 256.617 176.888 -650.963 169.81 256.617 169.81 -359.53 GPRESSURE: 8500 -105.903 211.301 225.745 66.5171 -556.84 228.701 182.609 -55.5403 -289.387 PRESSAVG: 8500 42.3631 -27.8586 44.5474 -27.8586 -25.1379 -5.78594 44.5474 -5.78594 9.48725 GPRESSAVG: 8500 41.6349 -30.2153 44.9465 -29.5056 -25.6389 -5.20644 43.2765 -7.08848 9.78369 TIMING: 8500 CPU: 72.9684, 0.00851073/step Wall: 72.9684, 0.00851073/step, 0.216314 hours remaining, 3676.261719 MB of memory in use. ENERGY: 8500 1893.8134 10205.7718 6850.3625 90.6830 -67876.5157 -597.0678 0.0000 0.0000 22057.8423 -27375.1105 311.7587 -49432.9529 -27120.2310 309.1613 -331.3141 -317.3767 311879.0681 8.9041 8.5932 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 -1.39557 -305.752 411.909 -305.752 268.472 -340.976 411.909 -340.976 -99.3691 GPRESSURE: 9000 -34.3407 -158.925 361.267 -353.678 302.533 -262.452 446.026 -379.621 -17.6676 PRESSAVG: 9000 13.6604 -19.0093 -28.3496 -19.0093 13.9202 29.7417 -28.3496 29.7417 11.8561 GPRESSAVG: 9000 14.2208 -18.1793 -28.9553 -16.7665 14.7882 28.8867 -27.4338 30.5513 11.8268 TIMING: 9000 CPU: 77.2265, 0.00851614/step Wall: 77.2265, 0.00851615/step, 0.215269 hours remaining, 3676.261719 MB of memory in use. ENERGY: 9000 1856.1746 10263.5261 6878.2886 92.9669 -67964.8242 -505.5455 0.0000 0.0000 21997.5006 -27381.9129 310.9058 -49379.4135 -27186.8182 309.3773 55.9023 83.5083 311797.4414 13.1455 13.6119 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 54.2385 -139.76 169.298 -139.76 -608.719 -471.465 169.298 -471.465 -59.1149 GPRESSURE: 9500 -40.6645 -266.401 178.934 -56.0734 -534.197 -272.501 248.878 -267.422 16.2628 PRESSAVG: 9500 -111.692 -26.072 -4.13644 -26.072 -91.8884 21.1307 -4.13644 21.1307 -6.21774 GPRESSAVG: 9500 -110.785 -24.7034 -4.11382 -25.0478 -91.0747 21.6102 -5.12367 20.5027 -6.12294 TIMING: 9500 CPU: 81.5357, 0.00861848/step Wall: 81.5357, 0.00861848/step, 0.216659 hours remaining, 3676.261719 MB of memory in use. ENERGY: 9500 1895.6455 10420.2535 6842.6293 92.3823 -67799.6648 -682.4882 0.0000 0.0000 21872.8495 -27358.3930 309.1440 -49231.2425 -27219.0076 309.8841 -204.5318 -186.1997 310305.6086 -69.9329 -69.3276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 85.019 LDB: ============== END OF LOAD BALANCING =============== 85.02 LDB: =============== DONE WITH MIGRATION ================ 85.021 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85.363 LDB: Largest compute 151 load 0.037970 is 12.7% of average load 0.298307 LDB: Average compute 0.010193 is 3.4% of average load 0.298307 LDB: TIME 85.3661 LOAD: AVG 0.298307 MAX 0.32905 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3676.26 MB LDB: TIME 85.3683 LOAD: AVG 0.298307 MAX 0.32905 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3676.26 MB LDB: TIME 85.373 LOAD: AVG 0.298307 MAX 0.314643 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3676.26 MB LDB: ============== END OF LOAD BALANCING =============== 85.375 LDB: =============== DONE WITH MIGRATION ================ 85.3775 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 147.759 -394.79 160.234 -394.79 -172.387 -325.943 160.234 -325.943 -358.405 GPRESSURE: 10000 -13.5686 -371.125 177.891 -298.726 -74.8288 -172.119 122.821 -301.429 -320.492 PRESSAVG: 10000 -4.71766 -47.2967 -17.6791 -47.2967 -44.5545 39.4644 -17.6791 39.4644 4.18939 GPRESSAVG: 10000 -4.42582 -47.7539 -16.3601 -46.4783 -42.2072 39.5525 -17.3586 39.3208 4.46592 TIMING: 10000 CPU: 85.8472, 0.00862287/step Wall: 85.8472, 0.00862287/step, 0.215572 hours remaining, 3676.261719 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 1900.5030 10380.6564 6909.0089 102.4487 -67618.2530 -790.2672 0.0000 0.0000 21797.9516 -27317.9518 308.0854 -49115.9034 -27127.9900 310.7278 -127.6776 -136.2966 310092.6837 -15.0276 -14.0557 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 -382.209 -456.1 291.319 -456.1 -86.112 124.271 291.319 124.271 436.854 GPRESSURE: 10500 -218.903 -269.825 273.832 -447.765 -64.9721 174.28 302.808 100.634 374.551 PRESSAVG: 10500 -49.9611 -16.1604 -45.4372 -16.1604 -89.381 4.71288 -45.4372 4.71288 8.33431 GPRESSAVG: 10500 -46.9724 -14.8844 -45.3108 -17.4366 -89.8828 5.92249 -43.8848 4.45899 4.62539 TIMING: 10500 CPU: 90.1311, 0.00856776/step Wall: 90.1311, 0.00856776/step, 0.213004 hours remaining, 3676.261719 MB of memory in use. ENERGY: 10500 1888.9728 10116.2428 6944.2376 83.1473 -67918.3893 -485.9251 0.0000 0.0000 22060.5652 -27311.1487 311.7971 -49371.7139 -27066.1948 309.1574 -10.4889 30.2255 311556.4762 -43.6693 -44.0766 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 367.471 -246.991 85.5421 -246.991 -114.13 -366.397 85.5421 -366.397 -195.782 GPRESSURE: 11000 343.181 -108.95 64.0679 -28.1739 1.81596 -283.072 -61.6181 -201.974 -196.398 PRESSAVG: 11000 7.47748 -51.2361 47.9781 -51.2361 -121.472 46.6605 47.9781 46.6605 -3.15485 GPRESSAVG: 11000 7.71373 -53.0216 49.8539 -50.2479 -122.715 46.7996 49.211 47.3874 -2.69142 TIMING: 11000 CPU: 94.3996, 0.00853714/step Wall: 94.3996, 0.00853714/step, 0.211057 hours remaining, 3682.261719 MB of memory in use. ENERGY: 11000 1833.4237 10261.1663 6858.0500 89.8049 -68007.9975 -617.4432 0.0000 0.0000 21884.3346 -27698.6613 309.3064 -49582.9959 -27541.3094 309.0436 19.1863 49.5330 311732.6638 -39.0500 -39.2309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 98.7217 LDB: ============== END OF LOAD BALANCING =============== 98.7218 LDB: =============== DONE WITH MIGRATION ================ 98.7228 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99.0636 LDB: Largest compute 3352 load 0.038068 is 12.7% of average load 0.299129 LDB: Average compute 0.010198 is 3.4% of average load 0.299129 LDB: TIME 99.0661 LOAD: AVG 0.299129 MAX 0.326829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3682.26 MB LDB: TIME 99.0685 LOAD: AVG 0.299129 MAX 0.326829 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3682.26 MB LDB: TIME 99.0737 LOAD: AVG 0.299129 MAX 0.315525 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3682.26 MB LDB: ============== END OF LOAD BALANCING =============== 99.0761 LDB: =============== DONE WITH MIGRATION ================ 99.0781 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 443.014 70.3335 304.825 70.3335 538.012 -52.1575 304.825 -52.1575 -122.413 GPRESSURE: 11500 358.408 -45.9876 195.417 -175.277 649.232 -2.12021 487.837 -135.788 -82.7349 PRESSAVG: 11500 -2.72721 -55.7379 91.5874 -55.7379 47.7698 18.6475 91.5874 18.6475 3.12926 GPRESSAVG: 11500 -2.02112 -55.7694 91.2991 -56.6357 46.7877 18.5783 90.7807 20.2428 4.80587 TIMING: 11500 CPU: 98.7025, 0.00860576/step Wall: 98.7025, 0.00860576/step, 0.211558 hours remaining, 3682.261719 MB of memory in use. ENERGY: 11500 1828.1820 10343.0978 6809.6910 79.6123 -68043.9411 -447.8450 0.0000 0.0000 21937.2414 -27493.9616 310.0541 -49431.2029 -27307.9735 307.6281 286.2045 308.3019 310239.4565 16.0573 16.5242 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 500.296 177.513 -95.6464 177.513 333.264 -395.906 -95.6464 -395.906 -717.012 GPRESSURE: 12000 502.705 55.2753 -208.417 223.876 210.011 -298.322 -97.6583 -79.3534 -572.125 PRESSAVG: 12000 60.6523 -29.6274 64.8786 -29.6274 21.5943 50.7123 64.8786 50.7123 -5.32625 GPRESSAVG: 12000 61.9819 -29.8452 64.072 -26.7126 22.8503 50.1702 63.095 50.093 -6.12741 TIMING: 12000 CPU: 102.936, 0.00846622/step Wall: 102.936, 0.00846622/step, 0.206952 hours remaining, 3682.261719 MB of memory in use. ENERGY: 12000 1887.2411 10357.4725 6893.1382 86.7564 -68018.7054 -465.1857 0.0000 0.0000 21999.2408 -27260.0422 310.9304 -49259.2830 -27106.5784 309.2983 38.8494 46.8637 311214.3232 25.6401 26.2349 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 861.941 79.7946 386.738 79.7946 576.61 -421.767 386.738 -421.767 354.632 GPRESSURE: 12500 973.702 -138.114 326.087 207.697 411.459 -173.755 231.647 -428.923 376.491 PRESSAVG: 12500 33.5021 -33.2948 41.2928 -33.2948 -83.4686 -60.0635 41.2928 -60.0635 -5.62945 GPRESSAVG: 12500 32.8714 -32.6257 42.0829 -30.6201 -85.6596 -59.9702 39.8748 -63.0843 -5.14459 TIMING: 12500 CPU: 107.201, 0.00853126/step Wall: 107.201, 0.00853126/step, 0.207357 hours remaining, 3682.261719 MB of memory in use. ENERGY: 12500 1860.0973 10317.6808 6955.4410 85.5222 -68138.3692 -418.8096 0.0000 0.0000 21876.4313 -27462.0063 309.1947 -49338.4376 -27373.5806 310.4087 597.7277 587.2172 310323.1575 -18.5320 -19.3109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 112.395 LDB: ============== END OF LOAD BALANCING =============== 112.395 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 112.397 LDB: ============= START OF LOAD BALANCING ============== 112.738 LDB: Largest compute 3057 load 0.037627 is 12.6% of average load 0.297634 LDB: Average compute 0.010187 is 3.4% of average load 0.297634 LDB: TIME 112.741 LOAD: AVG 0.297634 MAX 0.329277 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3682.26 MB LDB: TIME 112.742 LOAD: AVG 0.297634 MAX 0.329277 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3682.26 MB LDB: TIME 112.748 LOAD: AVG 0.297634 MAX 0.313698 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3682.26 MB LDB: ============== END OF LOAD BALANCING =============== 112.75 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 112.753 REASSIGNING VELOCITIES AT STEP 13000 TO 310 KELVIN. PRESSURE: 13000 -204.614 -367.708 -87.7553 -367.708 42.9606 -4.49285 -87.7553 -4.49285 73.1224 GPRESSURE: 13000 -93.7067 -37.4325 -86.4173 -393.605 59.1616 -59.1601 -119.726 31.8109 -14.1899 PRESSAVG: 13000 90.2757 48.9263 -0.406211 48.9263 88.9132 1.09805 -0.406211 1.09805 -3.9478 GPRESSAVG: 13000 91.7147 50.2369 -0.142716 48.7399 89.7103 1.02353 -1.31905 1.44396 -1.05711 TIMING: 13000 CPU: 111.51, 0.00861701/step Wall: 111.51, 0.00861701/step, 0.208244 hours remaining, 3682.261719 MB of memory in use. ENERGY: 13000 1875.1368 10269.1273 6907.1246 75.8280 -68009.1017 -564.9136 0.0000 0.0000 21954.5854 -27492.2131 310.2993 -49446.7985 -27306.0777 309.1731 -29.5104 -16.2450 311550.6826 58.4137 60.1226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 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 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 382.067 -27.4868 159.907 -27.4868 -192.038 -21.135 159.907 -21.135 -382.506 GPRESSURE: 13500 247.202 108.494 150.057 -64.5949 3.2093 -56.4134 323.059 86.628 -322.795 PRESSAVG: 13500 -4.88225 35.3398 32.1193 35.3398 101.857 21.863 32.1193 21.863 9.09116 GPRESSAVG: 13500 -5.06592 36.9214 32.5981 32.6957 100.937 19.7438 29.5864 23.1885 7.67083 TIMING: 13500 CPU: 115.728, 0.00843726/step Wall: 115.728, 0.00843726/step, 0.202729 hours remaining, 3688.261719 MB of memory in use. ENERGY: 13500 1886.2808 10229.7384 6880.6426 91.1358 -67926.1356 -529.1745 0.0000 0.0000 21939.1312 -27428.3812 310.0808 -49367.5124 -27208.1843 309.4332 -64.1592 -24.1279 311690.7458 35.3553 34.5141 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 -318.695 -71.8881 302.781 -71.8881 -124.697 -180.258 302.781 -180.258 166.134 GPRESSURE: 14000 -185.063 -75.0425 336.903 33.4368 -165.634 -152.199 474.989 -270.735 152.952 PRESSAVG: 14000 -9.73507 39.1388 -9.09172 39.1388 3.56417 54.8846 -9.09172 54.8846 -1.17398 GPRESSAVG: 14000 -10.3889 38.5702 -7.47363 38.9963 5.57055 53.1771 -9.23832 55.7082 -1.00299 TIMING: 14000 CPU: 119.972, 0.00848638/step Wall: 119.972, 0.00848638/step, 0.20273 hours remaining, 3694.261719 MB of memory in use. ENERGY: 14000 1869.9398 10394.9996 6871.6294 89.9006 -67931.7267 -524.5824 0.0000 0.0000 22081.0341 -27148.8056 312.0864 -49229.8397 -26861.8331 309.5354 -92.4196 -65.9148 311398.0745 -2.4483 -1.9404 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 185.139 597.223 -383.873 597.223 75.0513 -10.3047 -383.873 -10.3047 -217.634 GPRESSURE: 14500 128.367 483.017 -494.288 448.757 171.728 48.8179 -341.035 26.8115 -159.733 PRESSAVG: 14500 -100.695 -35.1322 53.2716 -35.1322 -39.5603 27.3308 53.2716 27.3308 0.209841 GPRESSAVG: 14500 -100.211 -36.6284 51.3872 -32.4829 -40.051 26.4781 54.5285 27.4123 1.53116 TIMING: 14500 CPU: 124.201, 0.00845822/step Wall: 124.201, 0.00845822/step, 0.200883 hours remaining, 3694.261719 MB of memory in use. ENERGY: 14500 1873.7313 10256.0960 6920.3895 79.3746 -67648.2548 -545.7131 0.0000 0.0000 21772.1649 -27292.2117 307.7210 -49064.3765 -27111.8119 310.6918 14.1853 46.7870 311968.2753 -46.6817 -46.2437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 125.959 LDB: ============== END OF LOAD BALANCING =============== 125.959 LDB: =============== DONE WITH MIGRATION ================ 125.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 126.302 LDB: Largest compute 156 load 0.037534 is 12.7% of average load 0.296147 LDB: Average compute 0.010146 is 3.4% of average load 0.296147 LDB: TIME 126.305 LOAD: AVG 0.296147 MAX 0.326346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3694.26 MB LDB: TIME 126.306 LOAD: AVG 0.296147 MAX 0.326346 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3694.26 MB LDB: TIME 126.311 LOAD: AVG 0.296147 MAX 0.312346 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3694.26 MB LDB: ============== END OF LOAD BALANCING =============== 126.314 LDB: =============== DONE WITH MIGRATION ================ 126.317 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 -428.36 -222.831 390.292 -222.831 -251.566 -92.1193 390.292 -92.1193 -878.173 GPRESSURE: 15000 -388.173 -164.359 439.655 -197.644 -168.639 -169.584 530.453 -118.067 -908.953 PRESSAVG: 15000 -91.3702 33.1559 37.0632 33.1559 -61.8076 2.82958 37.0632 2.82958 -6.21466 GPRESSAVG: 15000 -91.1587 33.2167 36.2972 33.6935 -58.8713 4.08541 39.2923 1.56398 -8.71028 TIMING: 15000 CPU: 128.448, 0.0084952/step Wall: 128.448, 0.0084952/step, 0.200581 hours remaining, 3694.261719 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 1884.3492 10288.5918 6900.2819 91.5395 -67555.0703 -775.5220 0.0000 0.0000 21816.0998 -27349.7300 308.3419 -49165.8298 -27354.0748 310.4421 -519.3662 -488.5884 312199.1414 -53.1308 -52.9135 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 -477.293 -1.65142 274.733 -1.65142 -479.442 112.063 274.733 112.063 -319.461 GPRESSURE: 15500 -493.225 148.072 243.903 119.436 -341.173 69.1335 324.593 59.7148 -328.628 PRESSAVG: 15500 -131.743 18.2782 89.4201 18.2782 -16.2193 74.7201 89.4201 74.7201 -14.473 GPRESSAVG: 15500 -132.94 19.371 89.6167 17.1506 -16.6051 75.3256 88.7992 74.7 -15.3078 TIMING: 15500 CPU: 132.693, 0.00848986/step Wall: 132.693, 0.00848986/step, 0.199276 hours remaining, 3694.261719 MB of memory in use. ENERGY: 15500 1910.2792 10385.6638 6958.6425 91.3318 -67598.6336 -799.2840 0.0000 0.0000 22058.6453 -26993.3550 311.7700 -49052.0003 -26748.9679 309.0187 -425.3988 -387.6752 311538.4245 -54.1450 -54.9509 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 -245.351 -290.907 -81.0612 -290.907 180.889 -159.656 -81.0612 -159.656 290.644 GPRESSURE: 16000 -93.2152 -184.45 -52.5193 -105.545 86.2025 -146.832 -131.429 -162.371 325.332 PRESSAVG: 16000 -1.41734 20.5214 -16.2286 20.5214 53.4118 60.0875 -16.2286 60.0875 18.3924 GPRESSAVG: 16000 -1.29729 21.3176 -18.0967 20.1602 55.0825 60.7848 -18.5519 58.9493 18.4368 TIMING: 16000 CPU: 136.95, 0.00851396/step Wall: 136.95, 0.00851396/step, 0.198659 hours remaining, 3694.261719 MB of memory in use. ENERGY: 16000 1864.2740 10374.1497 6912.1458 75.8526 -67951.8790 -542.1279 0.0000 0.0000 21957.6554 -27309.9294 310.3426 -49267.5848 -27171.7680 311.1887 75.3938 106.1063 311125.0523 23.4623 24.0740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 139.577 LDB: ============== END OF LOAD BALANCING =============== 139.577 LDB: =============== DONE WITH MIGRATION ================ 139.578 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 139.921 LDB: Largest compute 118 load 0.037054 is 12.4% of average load 0.297827 LDB: Average compute 0.010166 is 3.4% of average load 0.297827 LDB: TIME 139.925 LOAD: AVG 0.297827 MAX 0.331443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3694.26 MB LDB: TIME 139.926 LOAD: AVG 0.297827 MAX 0.331443 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3694.26 MB LDB: TIME 139.931 LOAD: AVG 0.297827 MAX 0.314135 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3694.26 MB LDB: ============== END OF LOAD BALANCING =============== 139.934 LDB: =============== DONE WITH MIGRATION ================ 139.936 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 338.676 -225.424 597.16 -225.424 -141.815 12.6964 597.16 12.6964 71.2117 GPRESSURE: 16500 307.174 -13.0291 644.704 -38.113 -43.4612 147.632 437.873 -84.9342 179.086 PRESSAVG: 16500 19.0438 -26.3342 3.42057 -26.3342 -19.3929 -39.3978 3.42057 -39.3978 3.33806 GPRESSAVG: 16500 18.3123 -27.1063 2.82286 -27.0349 -19.969 -37.3965 3.57968 -37.6582 4.04421 TIMING: 16500 CPU: 141.248, 0.0085961/step Wall: 141.248, 0.0085961/step, 0.199382 hours remaining, 3694.261719 MB of memory in use. ENERGY: 16500 1930.7403 10207.8433 6933.5146 81.6754 -67768.7157 -656.1618 0.0000 0.0000 21969.0899 -27302.0140 310.5043 -49271.1038 -27119.7457 309.8755 89.3574 147.5995 310892.8775 0.9963 0.7958 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 61.6749 57.8732 4.99298 57.8732 645.247 -105.732 4.99298 -105.732 248.504 GPRESSURE: 17000 48.866 5.09175 75.7809 21.3927 570.833 182.754 116.38 -127.398 423.732 PRESSAVG: 17000 -11.9354 -61.0534 3.385 -61.0534 -39.3882 -63.7563 3.385 -63.7563 -4.03312 GPRESSAVG: 17000 -9.80605 -59.5443 3.88354 -61.184 -37.4743 -66.1073 3.41798 -63.3963 -4.59116 TIMING: 17000 CPU: 145.503, 0.00850866/step Wall: 145.503, 0.00850866/step, 0.196172 hours remaining, 3694.261719 MB of memory in use. ENERGY: 17000 1838.4273 10267.1174 6881.3124 92.3398 -67682.3181 -616.9799 0.0000 0.0000 21952.9961 -27267.1051 310.2768 -49220.1011 -27018.0084 310.1967 318.4755 347.8103 311816.1674 -18.4522 -17.2905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 REASSIGNING VELOCITIES AT STEP 17500 TO 310 KELVIN. PRESSURE: 17500 -208.641 -259.966 -27.6199 -259.966 -128.377 181.865 -27.6199 181.865 59.4604 GPRESSURE: 17500 -144.758 -26.7751 133.737 -155.495 -181.071 184.677 33.0369 85.0078 100.546 PRESSAVG: 17500 81.9392 -46.7766 37.9558 -46.7766 22.3944 -44.1467 37.9558 -44.1467 20.5414 GPRESSAVG: 17500 81.517 -46.7181 37.2057 -48.4576 22.7477 -46.1009 39.5073 -42.7132 20.3039 TIMING: 17500 CPU: 149.739, 0.0084736/step Wall: 149.739, 0.0084736/step, 0.194187 hours remaining, 3700.261719 MB of memory in use. ENERGY: 17500 1877.7081 10239.5125 6877.4471 88.3089 -67760.5902 -608.6094 0.0000 0.0000 21896.2482 -27389.9746 309.4747 -49286.2229 -27320.8134 311.4075 -92.5193 -75.0943 310760.9233 41.6250 41.5229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 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 LDB: ============= START OF LOAD BALANCING ============== 153.194 LDB: ============== END OF LOAD BALANCING =============== 153.194 LDB: =============== DONE WITH MIGRATION ================ 153.195 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 153.532 LDB: Largest compute 111 load 0.039511 is 13.3% of average load 0.298001 LDB: Average compute 0.010180 is 3.4% of average load 0.298001 LDB: TIME 153.534 LOAD: AVG 0.298001 MAX 0.326005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.26 MB LDB: TIME 153.536 LOAD: AVG 0.298001 MAX 0.326005 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.26 MB LDB: TIME 153.54 LOAD: AVG 0.298001 MAX 0.314352 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.26 MB LDB: ============== END OF LOAD BALANCING =============== 153.542 LDB: =============== DONE WITH MIGRATION ================ 153.545 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 252.361 160.758 -215.846 160.758 -124.384 104.544 -215.846 104.544 -632.098 GPRESSURE: 18000 86.1605 -125.482 -90.4892 92.5859 -60.2401 77.9307 -113.359 79.3041 -434.721 PRESSAVG: 18000 -16.0429 3.77741 38.8663 3.77741 -135.731 -18.047 38.8663 -18.047 15.3522 GPRESSAVG: 18000 -16.1193 1.71317 39.6274 3.60164 -136.521 -16.7628 36.2318 -20.3319 15.7695 TIMING: 18000 CPU: 153.985, 0.00849031/step Wall: 153.985, 0.00849032/step, 0.193391 hours remaining, 3700.261719 MB of memory in use. ENERGY: 18000 1867.1601 10324.2553 6929.0772 90.8204 -67667.0511 -713.5906 0.0000 0.0000 21912.5975 -27256.7312 309.7058 -49169.3287 -27173.6267 311.3260 -168.0404 -136.2669 311274.5332 -45.4740 -45.6235 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 12.4507 -179.657 151.879 -179.657 -304.023 -8.60887 151.879 -8.60887 -178.712 GPRESSURE: 18500 36.9624 100.834 196.632 -225.11 -266.995 31.461 -22.9893 63.4262 -162.863 PRESSAVG: 18500 -83.619 -21.7036 -39.4974 -21.7036 -165.006 1.58297 -39.4974 1.58297 -9.68939 GPRESSAVG: 18500 -82.2677 -20.1844 -37.9774 -21.5236 -164.067 0.765393 -40.2927 -0.425151 -10.0553 TIMING: 18500 CPU: 158.172, 0.0083744/step Wall: 158.172, 0.0083744/step, 0.189587 hours remaining, 3700.261719 MB of memory in use. ENERGY: 18500 1902.1098 10353.9878 6874.3137 87.9764 -67936.3982 -626.8466 0.0000 0.0000 21856.7123 -27488.1450 308.9159 -49344.8572 -27333.2463 309.9337 -156.7615 -130.9653 311488.1799 -86.1048 -85.4634 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 -272.325 -189.358 202.127 -189.358 -537.682 -200.805 202.127 -200.805 -101.487 GPRESSURE: 19000 -525.421 -310.321 239.368 -236.951 -409.563 -358.563 251.515 115.067 71.8256 PRESSAVG: 19000 -19.2665 -82.1629 -26.0619 -82.1629 -78.9403 -21.8263 -26.0619 -21.8263 -14.7835 GPRESSAVG: 19000 -19.9994 -85.0018 -25.6515 -80.995 -77.6744 -22.1441 -23.3052 -20.0638 -13.6925 TIMING: 19000 CPU: 162.4, 0.00845704/step Wall: 162.4, 0.00845704/step, 0.190283 hours remaining, 3700.261719 MB of memory in use. ENERGY: 19000 1858.3324 10310.8085 6897.8844 78.5323 -68097.1068 -539.5893 0.0000 0.0000 21979.4393 -27511.6992 310.6505 -49491.1385 -27347.6129 308.8000 -303.8314 -287.7193 312352.8764 -37.6634 -37.1221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 166.683 LDB: ============== END OF LOAD BALANCING =============== 166.684 LDB: =============== DONE WITH MIGRATION ================ 166.685 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 167.022 LDB: Largest compute 1084 load 0.039811 is 13.4% of average load 0.297870 LDB: Average compute 0.010168 is 3.4% of average load 0.297870 LDB: TIME 167.025 LOAD: AVG 0.29787 MAX 0.325243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.26 MB LDB: TIME 167.027 LOAD: AVG 0.29787 MAX 0.325243 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.26 MB LDB: TIME 167.031 LOAD: AVG 0.29787 MAX 0.314207 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.26 MB LDB: ============== END OF LOAD BALANCING =============== 167.034 LDB: =============== DONE WITH MIGRATION ================ 167.036 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 -463.365 -146.575 -389.803 -146.575 24.6194 57.3794 -389.803 57.3794 144.566 GPRESSURE: 19500 -271.773 -179.381 -467.277 -143.491 9.59052 319.865 -184.056 -64.2318 68.6021 PRESSAVG: 19500 -81.7817 -48.4849 -30.5266 -48.4849 22.4771 73.5241 -30.5266 73.5241 -1.75384 GPRESSAVG: 19500 -81.4999 -51.1115 -28.8083 -50.0173 21.5646 75.2052 -28.9959 72.9135 -4.48246 TIMING: 19500 CPU: 166.644, 0.00848651/step Wall: 166.644, 0.00848651/step, 0.189768 hours remaining, 3706.261719 MB of memory in use. ENERGY: 19500 1894.8969 10340.0239 6939.9009 88.2775 -67898.7149 -762.0093 0.0000 0.0000 21940.1196 -27457.5055 310.0948 -49397.6251 -27155.4011 309.2748 -98.0597 -64.5269 311155.0812 -20.3528 -21.4726 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 -313.134 -109.053 323.687 -109.053 21.0751 476.151 323.687 476.151 556.292 GPRESSURE: 20000 -349.5 -127.424 351.44 -105.251 84.4647 421.498 345.335 365.943 541.132 PRESSAVG: 20000 -41.0489 10.2028 -32.0205 10.2028 -16.005 18.2892 -32.0205 18.2892 -11.5573 GPRESSAVG: 20000 -43.4411 10.0325 -31.0959 9.50238 -16.6547 19.6517 -29.849 17.5292 -11.5138 TIMING: 20000 CPU: 170.856, 0.00842541/step Wall: 170.856, 0.00842542/step, 0.187231 hours remaining, 3706.261719 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 1817.3973 10249.6169 6924.4704 85.7858 -67905.4608 -561.6049 0.0000 0.0000 21930.5136 -27459.2818 309.9590 -49389.7954 -27257.6495 308.9114 88.0778 92.0323 310506.2865 -22.8704 -23.8699 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 -65.4408 -494.907 -117.688 -494.907 232.765 -364.551 -117.688 -364.551 737.071 GPRESSURE: 20500 59.4213 -531.584 -168.109 -520.454 144.22 -456.76 -271.078 -154.611 770.808 PRESSAVG: 20500 -79.926 -96.4627 20.9684 -96.4627 -97.8189 76.0709 20.9684 76.0709 -6.70796 GPRESSAVG: 20500 -76.6682 -93.1621 19.245 -97.3042 -98.4904 77.7573 19.1214 76.7916 -6.12148 TIMING: 20500 CPU: 175.121, 0.00852952/step Wall: 175.121, 0.00852952/step, 0.18836 hours remaining, 3706.261719 MB of memory in use. ENERGY: 20500 1817.7033 10331.2744 6907.8580 84.6361 -67793.4049 -595.5542 0.0000 0.0000 21868.7651 -27378.7222 309.0863 -49247.4874 -27174.9739 309.2918 301.4652 324.8163 311167.3873 -61.4843 -60.4267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 180.249 LDB: ============== END OF LOAD BALANCING =============== 180.25 LDB: =============== DONE WITH MIGRATION ================ 180.251 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 180.589 LDB: Largest compute 1084 load 0.040944 is 13.8% of average load 0.297637 LDB: Average compute 0.010188 is 3.4% of average load 0.297637 LDB: TIME 180.592 LOAD: AVG 0.297637 MAX 0.323385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.26 MB LDB: TIME 180.594 LOAD: AVG 0.297637 MAX 0.323385 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3706.26 MB LDB: TIME 180.599 LOAD: AVG 0.297637 MAX 0.313974 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3706.26 MB LDB: ============== END OF LOAD BALANCING =============== 180.602 LDB: =============== DONE WITH MIGRATION ================ 180.604 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 230.029 339.954 -37.3368 339.954 114.01 25.9377 -37.3368 25.9377 192.464 GPRESSURE: 21000 238.443 169.363 63.2251 234.331 40.6918 172.252 205.397 -71.7503 292.7 PRESSAVG: 21000 109.396 -89.9177 -11.3157 -89.9177 41.3961 -7.79443 -11.3157 -7.79443 -13.7378 GPRESSAVG: 21000 108.215 -89.7376 -11.9298 -88.4011 40.7715 -7.32215 -8.78369 -9.7668 -12.7778 TIMING: 21000 CPU: 179.368, 0.00849452/step Wall: 179.368, 0.00849452/step, 0.186408 hours remaining, 3706.261719 MB of memory in use. ENERGY: 21000 1833.5528 10161.0630 6926.6527 91.0854 -68007.8860 -558.5187 0.0000 0.0000 21863.2376 -27690.8133 309.0082 -49554.0509 -27601.2086 309.7384 178.8344 190.6115 310597.6939 45.6848 45.4029 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 -316.755 -105.467 -293.086 -105.467 -579.462 359.54 -293.086 359.54 210.916 GPRESSURE: 21500 -204.943 -77.1717 -290.968 -172.056 -462.953 350.519 -359.496 137.219 98.8822 PRESSAVG: 21500 -25.7658 1.62091 38.7459 1.62091 -103.9 -0.611402 38.7459 -0.611402 0.980652 GPRESSAVG: 21500 -25.8258 1.6547 37.1332 1.33247 -104.67 -1.55624 38.476 -2.00428 2.00152 TIMING: 21500 CPU: 183.625, 0.00851424/step Wall: 183.625, 0.00851424/step, 0.185658 hours remaining, 3718.261719 MB of memory in use. ENERGY: 21500 1886.6678 10355.3342 6902.2817 87.7066 -68065.5678 -636.0169 0.0000 0.0000 22080.9321 -27388.6622 312.0850 -49469.5944 -27131.0734 308.1110 -228.4335 -189.6714 310289.2317 -42.8951 -42.8314 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 153.105 -191.083 81.9676 -191.083 -195.14 88.551 81.9676 88.551 -183.122 GPRESSURE: 22000 217.574 -3.48547 -93.391 -346.645 -112.02 108.508 139.208 244.804 -212.471 PRESSAVG: 22000 24.2768 40.1503 -18.4138 40.1503 21.6639 -17.3475 -18.4138 -17.3475 7.4944 GPRESSAVG: 22000 25.5035 40.3361 -17.099 40.4365 22.8791 -16.6123 -17.3321 -19.5758 7.83986 TIMING: 22000 CPU: 187.876, 0.00850125/step Wall: 187.876, 0.00850125/step, 0.184194 hours remaining, 3718.261719 MB of memory in use. ENERGY: 22000 1910.1443 10333.1314 6925.8779 83.4817 -67845.3852 -611.2205 0.0000 0.0000 22035.3527 -27168.6177 311.4408 -49203.9704 -27021.3411 311.5679 -75.0523 -35.6387 311922.5783 17.8117 18.7408 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 -470.901 413.524 51.6789 413.524 -14.3442 -126.56 51.6789 -126.56 -499.719 GPRESSURE: 22500 -533.905 406.651 -10.6978 394.463 212.481 -68.2113 28.961 -57.373 -660.149 PRESSAVG: 22500 -68.0177 18.2241 16.1554 18.2241 -30.1254 9.91656 16.1554 9.91656 2.64958 GPRESSAVG: 22500 -67.852 18.0844 16.8369 15.9131 -31.129 9.66556 16.3474 6.45599 2.89971 TIMING: 22500 CPU: 192.121, 0.00849099/step Wall: 192.121, 0.00849099/step, 0.182792 hours remaining, 3718.261719 MB of memory in use. ENERGY: 22500 1914.3986 10441.1117 6979.6982 82.3558 -67749.8054 -687.6607 0.0000 0.0000 21890.8679 -27129.0340 309.3987 -49019.9019 -26932.2900 310.7649 -328.3212 -327.1909 310689.8201 -31.8312 -32.0271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 193.88 LDB: ============== END OF LOAD BALANCING =============== 193.88 LDB: =============== DONE WITH MIGRATION ================ 193.881 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 194.221 LDB: Largest compute 1084 load 0.038905 is 13.0% of average load 0.299873 LDB: Average compute 0.010225 is 3.4% of average load 0.299873 LDB: TIME 194.224 LOAD: AVG 0.299873 MAX 0.327692 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.26 MB LDB: TIME 194.226 LOAD: AVG 0.299873 MAX 0.327692 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: TIME 194.23 LOAD: AVG 0.299873 MAX 0.315879 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: ============== END OF LOAD BALANCING =============== 194.232 LDB: =============== DONE WITH MIGRATION ================ 194.234 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 -462.769 -286.821 -221.274 -286.821 -388.826 426.266 -221.274 426.266 -410.828 GPRESSURE: 23000 -485.72 -416.214 -285.678 -525.777 -224.986 324.287 -305.245 532.551 -495.782 PRESSAVG: 23000 0.49794 11.9269 -25.7645 11.9269 101.295 26.4499 -25.7645 26.4499 1.55318 GPRESSAVG: 23000 0.0134003 11.6844 -26.3319 10.4392 100.415 26.7504 -24.2163 25.5511 3.43747 TIMING: 23000 CPU: 196.391, 0.00853992/step Wall: 196.391, 0.00853992/step, 0.182659 hours remaining, 3718.261719 MB of memory in use. ENERGY: 23000 1892.8255 10404.0310 6864.7287 80.0960 -67693.9120 -792.4350 0.0000 0.0000 21849.4148 -27395.2511 308.8128 -49244.6659 -27402.6221 311.3786 -420.8078 -402.1628 310964.9812 34.4486 34.6220 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 -388.419 52.1111 -140.801 52.1111 75.5134 -54.5676 -140.801 -54.5676 445.686 GPRESSURE: 23500 -291.101 17.1618 -276.239 18.3036 318.039 -63.3298 70.3266 54.6294 213.991 PRESSAVG: 23500 -163.836 -13.7865 -76.3725 -13.7865 -87.5767 3.10136 -76.3725 3.10136 5.70648 GPRESSAVG: 23500 -162.346 -12.1625 -75.9262 -17.8902 -85.8031 1.44877 -76.8183 3.78246 3.83923 TIMING: 23500 CPU: 200.62, 0.00845681/step Wall: 200.62, 0.00845681/step, 0.179707 hours remaining, 3718.261719 MB of memory in use. ENERGY: 23500 1886.6527 10320.7423 6926.6179 83.1615 -67841.4390 -641.5373 0.0000 0.0000 22118.1200 -27147.6819 312.6106 -49265.8019 -26837.6638 309.7242 44.2602 80.3098 310050.5831 -81.9022 -81.4366 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 -246.828 -15.436 -1.9553 -15.436 67.8512 186.182 -1.9553 186.182 -1087.65 GPRESSURE: 24000 -73.2378 -48.8078 -20.3007 -91.12 -128.417 77.1027 117.187 170.513 -998.322 PRESSAVG: 24000 -48.4047 -50.5928 -11.0965 -50.5928 97.2808 26.2844 -11.0965 26.2844 -1.74433 GPRESSAVG: 24000 -46.1737 -50.3887 -10.3297 -49.3055 94.2993 26.1496 -11.005 26.5648 1.15032 TIMING: 24000 CPU: 204.888, 0.00853648/step Wall: 204.888, 0.00853648/step, 0.180215 hours remaining, 3718.261719 MB of memory in use. ENERGY: 24000 1846.1478 10301.0908 6889.8149 84.2620 -67581.0466 -852.0266 0.0000 0.0000 21876.6714 -27435.0863 309.1980 -49311.7577 -27303.1268 310.7150 -422.2082 -399.9922 310602.3350 15.7106 16.4253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 207.503 LDB: ============== END OF LOAD BALANCING =============== 207.503 LDB: =============== DONE WITH MIGRATION ================ 207.504 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 207.846 LDB: Largest compute 94 load 0.037920 is 12.7% of average load 0.298144 LDB: Average compute 0.010231 is 3.4% of average load 0.298144 LDB: TIME 207.849 LOAD: AVG 0.298144 MAX 0.327435 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.26 MB LDB: TIME 207.851 LOAD: AVG 0.298144 MAX 0.327435 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: TIME 207.855 LOAD: AVG 0.298144 MAX 0.314325 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: ============== END OF LOAD BALANCING =============== 207.857 LDB: =============== DONE WITH MIGRATION ================ 207.86 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 24500 WRITING COORDINATES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 24500 TO 310 KELVIN. PRESSURE: 24500 -292.952 -17.1199 -328.264 -17.1199 466.756 227.656 -328.264 227.656 -264.19 GPRESSURE: 24500 -219.754 105.819 -297.46 82.8291 352.067 195.731 -204.062 312.331 -232.504 PRESSAVG: 24500 38.6742 -62.9185 10.1224 -62.9185 90.5267 -43.9246 10.1224 -43.9246 26.1935 GPRESSAVG: 24500 38.9053 -62.7429 11.2453 -62.5481 90.7342 -41.2756 10.6123 -41.4256 26.9367 TIMING: 24500 CPU: 209.139, 0.00850238/step Wall: 209.139, 0.00850238/step, 0.178314 hours remaining, 3718.261719 MB of memory in use. ENERGY: 24500 1906.0042 10310.7478 6891.9354 84.3136 -68096.6682 -561.3117 0.0000 0.0000 21889.2622 -27575.7168 309.3760 -49464.9790 -27511.0050 310.3170 -30.1287 -33.3972 310592.3602 51.7981 52.1921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 WRITING COORDINATES TO DCD FILE AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 25000 TO 310 KELVIN. PRESSURE: 25000 -239.1 70.9543 -151.653 70.9543 65.7597 267.412 -151.653 267.412 228.887 GPRESSURE: 25000 -345.098 -1.77851 -161.205 184.895 276.923 231.63 -34.6142 436.67 218.036 PRESSAVG: 25000 37.6909 -12.3603 3.08866 -12.3603 41.6205 46.7794 3.08866 46.7794 -2.53178 GPRESSAVG: 25000 38.4307 -15.3409 3.71122 -11.9616 38.8339 46.5971 6.12561 44.0978 -1.2459 TIMING: 25000 CPU: 213.413, 0.00854832/step Wall: 213.413, 0.00854832/step, 0.17809 hours remaining, 3718.261719 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 1868.6159 10309.2083 6807.4494 84.1609 -67737.6085 -666.6878 0.0000 0.0000 21821.0311 -27513.8307 308.4116 -49334.8619 -27356.1159 309.1433 18.5158 49.9540 311095.6051 25.5932 25.3396 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 -290.913 26.3449 -109.891 26.3449 262.98 -230.734 -109.891 -230.734 -346.886 GPRESSURE: 25500 -202.427 85.9589 -56.5675 39.2698 292.921 -218.015 -243.469 -279.348 -395.909 PRESSAVG: 25500 15.2756 -20.9146 -1.08945 -20.9146 130.991 -48.0357 -1.08945 -48.0357 21.872 GPRESSAVG: 25500 14.8351 -20.8108 1.69065 -18.6641 129.865 -48.0237 -1.15105 -47.1684 22.124 TIMING: 25500 CPU: 217.656, 0.00848456/step Wall: 217.656, 0.00848456/step, 0.175583 hours remaining, 3718.261719 MB of memory in use. ENERGY: 25500 1838.6505 10326.9050 6941.3207 82.5699 -67782.4395 -687.6575 0.0000 0.0000 22057.7912 -27222.8596 311.7579 -49280.6509 -26944.4597 308.8635 -124.9400 -101.8049 310768.9612 56.0462 55.6080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 221.112 LDB: ============== END OF LOAD BALANCING =============== 221.112 LDB: =============== DONE WITH MIGRATION ================ 221.113 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 221.451 LDB: Largest compute 118 load 0.038632 is 12.9% of average load 0.298707 LDB: Average compute 0.010211 is 3.4% of average load 0.298707 LDB: TIME 221.454 LOAD: AVG 0.298707 MAX 0.323186 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.26 MB LDB: TIME 221.456 LOAD: AVG 0.298707 MAX 0.323186 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: TIME 221.459 LOAD: AVG 0.298707 MAX 0.314921 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: ============== END OF LOAD BALANCING =============== 221.462 LDB: =============== DONE WITH MIGRATION ================ 221.464 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 26000 TO 310 KELVIN. PRESSURE: 26000 -889.838 -275.288 -208.098 -275.288 -862.289 62.3186 -208.098 62.3186 -826.609 GPRESSURE: 26000 -770.051 -270.268 -270.647 -185.962 -871.579 190.872 -298.555 293.515 -905.926 PRESSAVG: 26000 -21.4309 -22.3546 -2.16502 -22.3546 106.241 -45.5207 -2.16502 -45.5207 3.25288 GPRESSAVG: 26000 -19.5478 -23.5739 0.918907 -22.0918 104.628 -44.6496 -4.65946 -48.0082 1.62462 TIMING: 26000 CPU: 221.915, 0.00851932/step Wall: 221.915, 0.00851932/step, 0.175119 hours remaining, 3718.261719 MB of memory in use. ENERGY: 26000 1905.1589 10351.4237 6892.2586 81.9303 -68217.1513 -587.1872 0.0000 0.0000 22002.2102 -27571.3567 310.9724 -49573.5669 -27388.7577 310.0693 -859.5788 -849.1852 310273.7144 29.3544 28.9017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE AT STEP 26500 WRITING COORDINATES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 26500 TO 310 KELVIN. PRESSURE: 26500 -295.548 256.182 -290.749 256.182 -189.341 202.632 -290.749 202.632 -315.306 GPRESSURE: 26500 -243.622 293.056 -180.884 466.611 -216.842 107.582 -137.888 210.778 -205.055 PRESSAVG: 26500 9.36951 13.8514 -24.082 13.8514 41.3815 20.4673 -24.082 20.4673 -8.4196 GPRESSAVG: 26500 9.12659 13.5831 -24.8377 15.2682 42.1465 21.4463 -24.5149 20.0667 -7.65368 TIMING: 26500 CPU: 226.13, 0.00843/step Wall: 226.13, 0.00843/step, 0.172112 hours remaining, 3718.261719 MB of memory in use. ENERGY: 26500 1861.3016 10234.8333 6892.7577 77.3116 -67666.5046 -806.4674 0.0000 0.0000 21940.0125 -27466.7552 310.0933 -49406.7677 -27264.0734 310.2647 -266.7319 -221.8398 311248.4885 14.1105 14.5398 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 -54.2399 137.526 87.7005 137.526 22.4141 -116.322 87.7005 -116.322 894.707 GPRESSURE: 27000 -95.3242 144.785 63.0713 62.5761 -45.4612 -470.771 5.35636 227.005 974.255 PRESSAVG: 27000 -106.676 9.38166 40.0713 9.38166 -12.6129 23.2033 40.0713 23.2033 -1.06198 GPRESSAVG: 27000 -107.665 7.52322 38.9534 11.5059 -14.1645 23.9764 41.2001 25.669 -2.3957 TIMING: 27000 CPU: 230.366, 0.00847163/step Wall: 230.366, 0.00847163/step, 0.171786 hours remaining, 3718.261719 MB of memory in use. ENERGY: 27000 1833.3925 10266.7524 6914.3890 89.2298 -67953.4933 -354.8694 0.0000 0.0000 22008.4231 -27196.1759 311.0602 -49204.5990 -27046.3478 309.7563 287.6270 277.8231 311237.7750 -40.1169 -41.4084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 234.624 LDB: ============== END OF LOAD BALANCING =============== 234.624 LDB: =============== DONE WITH MIGRATION ================ 234.625 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 234.961 LDB: Largest compute 754 load 0.039134 is 13.2% of average load 0.296457 LDB: Average compute 0.010139 is 3.4% of average load 0.296457 LDB: TIME 234.963 LOAD: AVG 0.296457 MAX 0.323588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.26 MB LDB: TIME 234.966 LOAD: AVG 0.296457 MAX 0.323588 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: TIME 234.969 LOAD: AVG 0.296457 MAX 0.312728 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: ============== END OF LOAD BALANCING =============== 234.972 LDB: =============== DONE WITH MIGRATION ================ 234.974 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 27500 WRITING COORDINATES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 27500 TO 310 KELVIN. PRESSURE: 27500 103.983 78.6702 30.2855 78.6702 -266.655 2.61289 30.2855 2.61289 -130.151 GPRESSURE: 27500 56.7839 76.0886 -137.186 2.13258 -77.5572 142.343 68.6604 -41.7213 -238.64 PRESSAVG: 27500 -95.4746 4.04467 56.2943 4.04467 -38.0585 48.1347 56.2943 48.1347 7.22108 GPRESSAVG: 27500 -93.6884 3.69059 55.9735 5.92055 -37.1726 48.2523 56.011 46.5506 6.35935 TIMING: 27500 CPU: 234.572, 0.0084121/step Wall: 234.572, 0.0084121/step, 0.16941 hours remaining, 3718.261719 MB of memory in use. ENERGY: 27500 1891.0261 10353.4149 6945.7989 82.0853 -67687.1423 -635.6261 0.0000 0.0000 21794.4378 -27256.0055 308.0358 -49050.4432 -27115.9085 309.7972 -97.6078 -86.4712 312023.1731 -42.1040 -41.5005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27500 WRITING COORDINATES TO DCD FILE AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 28000 TO 310 KELVIN. PRESSURE: 28000 252.791 76.155 156.351 76.155 -32.8861 376.01 156.351 376.01 288.137 GPRESSURE: 28000 273.676 -49.9535 246.892 -87.0889 7.32919 266.748 198.401 431.319 158.111 PRESSAVG: 28000 17.8797 -34.0828 22.8726 -34.0828 -66.1201 9.32237 22.8726 9.32237 8.37026 GPRESSAVG: 28000 18.7605 -36.855 22.3412 -31.8353 -65.9572 9.60033 22.9497 10.2988 8.99399 TIMING: 28000 CPU: 238.8, 0.00845474/step Wall: 238.8, 0.00845474/step, 0.169095 hours remaining, 3718.261719 MB of memory in use. ENERGY: 28000 1848.5614 10385.4840 6894.8873 85.5619 -67965.2138 -476.3078 0.0000 0.0000 21912.1230 -27314.9040 309.6991 -49227.0270 -27202.0658 311.3628 169.3473 146.3719 312083.3557 -13.2900 -12.7342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE AT STEP 28500 WRITING COORDINATES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 28500 TO 310 KELVIN. PRESSURE: 28500 375.241 -39.2536 -6.82348 -39.2536 81.3903 264.226 -6.82348 264.226 162.122 GPRESSURE: 28500 286.529 -54.8897 252.202 33.9241 115.509 164.039 21.2788 269.172 254.961 PRESSAVG: 28500 50.6877 45.4648 6.05754 45.4648 -28.5711 -31.2249 6.05754 -31.2249 -4.61715 GPRESSAVG: 28500 50.5755 42.6851 6.15052 47.0756 -29.491 -32.0994 4.72269 -31.4811 -2.92957 TIMING: 28500 CPU: 243.02, 0.00844057/step Wall: 243.02, 0.00844057/step, 0.167639 hours remaining, 3718.261719 MB of memory in use. ENERGY: 28500 1863.8821 10334.6866 6857.2704 92.6403 -67896.3408 -499.6210 0.0000 0.0000 22017.0405 -27230.4419 311.1820 -49247.4823 -27058.0903 310.4363 206.2511 218.9996 311073.6958 5.8331 6.0517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 248.15 LDB: ============== END OF LOAD BALANCING =============== 248.15 LDB: =============== DONE WITH MIGRATION ================ 248.151 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 248.489 LDB: Largest compute 3108 load 0.038464 is 13.0% of average load 0.296726 LDB: Average compute 0.010151 is 3.4% of average load 0.296726 LDB: TIME 248.491 LOAD: AVG 0.296726 MAX 0.324625 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.26 MB LDB: TIME 248.494 LOAD: AVG 0.296726 MAX 0.324625 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: TIME 248.497 LOAD: AVG 0.296726 MAX 0.312737 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: ============== END OF LOAD BALANCING =============== 248.5 LDB: =============== DONE WITH MIGRATION ================ 248.502 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 -630.691 110.465 114.522 110.465 22.8411 57.4435 114.522 57.4435 -67.7392 GPRESSURE: 29000 -542.987 88.6393 -7.30645 209.972 3.67827 68.5467 46.4892 -140.278 -84.2833 PRESSAVG: 29000 27.8717 28.1993 -36.812 28.1993 -12.1858 -46.8827 -36.812 -46.8827 -5.72234 GPRESSAVG: 29000 29.4736 29.1104 -38.7696 27.2026 -10.9458 -47.1877 -36.3529 -46.5587 -4.25271 TIMING: 29000 CPU: 247.285, 0.00852962/step Wall: 247.285, 0.00852962/step, 0.168223 hours remaining, 3718.261719 MB of memory in use. ENERGY: 29000 1892.5156 10296.7721 6901.6619 87.6427 -67586.6059 -630.7435 0.0000 0.0000 22193.3890 -26845.3681 313.6744 -49038.7570 -26603.3680 311.2526 -225.1964 -207.8639 312376.3829 3.3212 4.7584 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 -272.204 -368.453 35.5703 -368.453 70.924 -413.508 35.5703 -413.508 393.06 GPRESSURE: 29500 -196.348 -431.246 32.6849 -138.659 167.671 -351.64 -24.8202 -539.964 276.043 PRESSAVG: 29500 -54.7746 -0.389016 -32.7657 -0.389016 15.7544 -0.0215156 -32.7657 -0.0215156 2.57359 GPRESSAVG: 29500 -54.5289 2.64244 -32.401 -1.65155 15.8028 -0.0510508 -31.8572 0.498439 2.18529 TIMING: 29500 CPU: 251.507, 0.00844425/step Wall: 251.507, 0.00844425/step, 0.165367 hours remaining, 3718.261719 MB of memory in use. ENERGY: 29500 1827.7631 10266.0844 6926.8293 73.4782 -67932.0109 -514.4953 0.0000 0.0000 22142.2639 -27210.0874 312.9518 -49352.3513 -26968.3789 310.8424 63.9267 82.4554 310810.4311 -12.1489 -12.1803 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 684.473 224.394 -16.0184 224.394 453.052 -353.572 -16.0184 -353.572 -79.3234 GPRESSURE: 30000 517.638 101.316 35.3293 184.201 646.085 -248.949 75.476 -90.2853 -24.8454 PRESSAVG: 30000 -50.9568 12.7536 -16.6334 12.7536 120.685 -85.2467 -16.6334 -85.2467 1.14508 GPRESSAVG: 30000 -53.1122 11.8162 -17.6708 13.3629 123.276 -84.8631 -15.6636 -84.9412 1.89354 TIMING: 30000 CPU: 255.741, 0.00846853/step Wall: 255.741, 0.00846853/step, 0.164666 hours remaining, 3718.261719 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 1906.4900 10313.9756 6877.1164 80.7512 -67853.1047 -552.2363 0.0000 0.0000 21967.1208 -27259.8869 310.4764 -49227.0077 -27088.4392 311.1572 352.7339 379.6258 309680.5171 23.6244 24.0193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE AT STEP 30500 WRITING COORDINATES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 30500 TO 310 KELVIN. PRESSURE: 30500 -99.7871 -388.325 -129.491 -388.325 365.104 44.1247 -129.491 44.1247 3.63647 GPRESSURE: 30500 -62.7396 -414.815 -239.444 -310.607 333.841 126.525 -223.937 -134.58 43.9878 PRESSAVG: 30500 13.0422 23.0666 -1.70862 23.0666 227.558 4.64021 -1.70862 4.64021 -3.53749 GPRESSAVG: 30500 13.7961 22.5484 -1.8517 23.988 226.895 4.52281 -1.14355 3.80239 -2.14173 TIMING: 30500 CPU: 260.292, 0.00910084/step Wall: 260.292, 0.00910084/step, 0.175697 hours remaining, 3718.261719 MB of memory in use. ENERGY: 30500 1843.6891 10275.2001 6838.3248 87.6097 -67939.0057 -571.0554 0.0000 0.0000 22142.9465 -27322.2907 312.9615 -49465.2373 -27110.6567 310.5820 89.6511 105.0298 310586.0496 79.0211 79.5165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 262.049 LDB: ============== END OF LOAD BALANCING =============== 262.049 LDB: =============== DONE WITH MIGRATION ================ 262.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 262.389 LDB: Largest compute 118 load 0.039374 is 13.2% of average load 0.298259 LDB: Average compute 0.010198 is 3.4% of average load 0.298259 LDB: TIME 262.391 LOAD: AVG 0.298259 MAX 0.324245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.26 MB LDB: TIME 262.394 LOAD: AVG 0.298259 MAX 0.324245 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: TIME 262.397 LOAD: AVG 0.298259 MAX 0.314622 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: ============== END OF LOAD BALANCING =============== 262.399 LDB: =============== DONE WITH MIGRATION ================ 262.401 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 -467.102 -51.6387 254.45 -51.6387 -42.5135 336.427 254.45 336.427 379.529 GPRESSURE: 31000 -456.769 -83.1723 331.831 -10.3254 -0.90262 459.093 115.15 319.052 426.378 PRESSAVG: 31000 -40.816 -24.4137 4.38924 -24.4137 98.0416 6.36141 4.38924 6.36141 5.77192 GPRESSAVG: 31000 -40.5321 -23.8166 4.94302 -24.0558 97.414 6.48822 4.08127 5.42777 6.6129 TIMING: 31000 CPU: 264.536, 0.00848974/step Wall: 264.536, 0.00848974/step, 0.16272 hours remaining, 3718.261719 MB of memory in use. ENERGY: 31000 1847.6150 10346.8739 6855.6238 94.1660 -67614.7246 -672.7695 0.0000 0.0000 22058.7463 -27084.4690 311.7714 -49143.2153 -26892.4981 311.1362 -43.3623 -10.4312 309935.2971 20.9992 21.1649 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 59.0999 281.775 -179.822 281.775 422.585 -164.345 -179.822 -164.345 127.229 GPRESSURE: 31500 -116.935 119.776 -189.485 276.291 484.609 -215.183 -158.742 3.7407 191.125 PRESSAVG: 31500 -31.2072 52.8448 35.8236 52.8448 98.6207 -26.1812 35.8236 -26.1812 -3.2037 GPRESSAVG: 31500 -31.7972 51.8543 37.1619 52.4092 100.04 -25.4667 35.6205 -27.2544 -4.6536 TIMING: 31500 CPU: 268.783, 0.00849355/step Wall: 268.783, 0.00849355/step, 0.161613 hours remaining, 3718.261719 MB of memory in use. ENERGY: 31500 1861.9629 10331.0276 6885.8550 90.0451 -67931.4466 -553.9866 0.0000 0.0000 21840.5665 -27475.9760 308.6878 -49316.5425 -27381.1523 310.6617 202.9714 186.2663 309583.0794 21.4033 21.1964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 REASSIGNING VELOCITIES AT STEP 32000 TO 310 KELVIN. PRESSURE: 32000 221.818 343.408 22.5621 343.408 152.579 -111.288 22.5621 -111.288 -134.763 GPRESSURE: 32000 316.456 310.523 62.5492 261.307 100.902 -110.493 -42.3427 -107.9 -94.0096 PRESSAVG: 32000 46.0435 11.5827 15.1992 11.5827 101.638 5.92237 15.1992 5.92237 -5.5718 GPRESSAVG: 32000 46.1102 11.345 16.3076 11.5794 100.092 4.74386 14.0529 8.0299 -4.02894 TIMING: 32000 CPU: 272.992, 0.00841848/step Wall: 272.992, 0.00841848/step, 0.159016 hours remaining, 3718.261719 MB of memory in use. ENERGY: 32000 1891.3164 10346.1292 6848.0073 93.1495 -67494.5507 -830.6896 0.0000 0.0000 21923.5153 -27223.1225 309.8601 -49146.6378 -26963.6732 309.3661 79.8780 107.7828 310075.8206 47.3699 47.3911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING COORDINATES TO DCD FILE AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 275.599 LDB: ============== END OF LOAD BALANCING =============== 275.6 LDB: =============== DONE WITH MIGRATION ================ 275.601 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 275.939 LDB: Largest compute 1084 load 0.040596 is 13.6% of average load 0.298072 LDB: Average compute 0.010223 is 3.4% of average load 0.298072 LDB: TIME 275.942 LOAD: AVG 0.298072 MAX 0.326008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.26 MB LDB: TIME 275.945 LOAD: AVG 0.298072 MAX 0.326008 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: TIME 275.947 LOAD: AVG 0.298072 MAX 0.314237 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: ============== END OF LOAD BALANCING =============== 275.95 LDB: =============== DONE WITH MIGRATION ================ 275.952 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 -43.299 -342.911 95.4105 -342.911 334.062 -321.504 95.4105 -321.504 343.074 GPRESSURE: 32500 27.658 -277.194 7.65092 -406.702 298.813 -453.501 233.866 -406.808 315.122 PRESSAVG: 32500 27.6693 5.59033 27.1109 5.59033 44.9288 -12.2831 27.1109 -12.2831 4.51054 GPRESSAVG: 32500 28.7494 5.66321 26.6177 5.98516 43.4156 -11.0291 26.0443 -13.5197 5.8383 TIMING: 32500 CPU: 277.223, 0.0084613/step Wall: 277.223, 0.00846129/step, 0.158649 hours remaining, 3718.261719 MB of memory in use. ENERGY: 32500 1873.8437 10396.7897 6868.6533 75.2161 -68088.8528 -417.6719 0.0000 0.0000 21953.2690 -27338.7530 310.2807 -49292.0219 -27109.8772 310.9260 211.2789 213.8644 309010.4770 25.7029 26.0011 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 -369.846 57.8041 -231.264 57.8041 64.2868 -336.859 -231.264 -336.859 446.791 GPRESSURE: 33000 -411.623 74.4901 -164.504 60.2464 140.857 -271.305 10.3149 -220.925 504.579 PRESSAVG: 33000 84.6146 -7.65886 73.2766 -7.65886 77.5919 5.8742 73.2766 5.8742 9.98509 GPRESSAVG: 33000 82.9248 -6.53769 72.5065 -8.6606 77.595 5.4632 74.5499 8.82556 9.58492 TIMING: 33000 CPU: 281.49, 0.00853465/step Wall: 281.49, 0.00853465/step, 0.158839 hours remaining, 3718.261719 MB of memory in use. ENERGY: 33000 1885.7503 10313.9473 6855.3250 94.8210 -68045.7531 -693.5335 0.0000 0.0000 21956.8005 -27632.6426 310.3306 -49589.4430 -27470.4305 310.3160 47.0773 77.9377 308873.3636 57.3972 56.7016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE AT STEP 33500 WRITING COORDINATES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33500 TO 310 KELVIN. PRESSURE: 33500 -103.873 -6.51075 0.930744 -6.51075 266.841 32.5785 0.930744 32.5785 105.081 GPRESSURE: 33500 22.3879 -151.34 -31.6982 -30.2447 295.08 13.2749 -3.97578 235.23 41.121 PRESSAVG: 33500 -55.5345 49.0409 -34.8651 49.0409 67.5636 -27.0002 -34.8651 -27.0002 10.3182 GPRESSAVG: 33500 -54.5582 47.7578 -34.5905 49.5677 66.4505 -26.2654 -35.9542 -27.648 11.906 TIMING: 33500 CPU: 285.732, 0.00848406/step Wall: 285.732, 0.00848406/step, 0.156719 hours remaining, 3718.261719 MB of memory in use. ENERGY: 33500 1846.4164 10259.8661 6871.4218 82.1129 -67990.3497 -493.5916 0.0000 0.0000 21929.6147 -27494.5095 309.9463 -49424.1242 -27348.5493 309.5948 89.3499 119.5297 310534.4598 7.4491 7.9328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 289.214 LDB: ============== END OF LOAD BALANCING =============== 289.214 LDB: =============== DONE WITH MIGRATION ================ 289.215 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 289.553 LDB: Largest compute 114 load 0.038513 is 12.9% of average load 0.298147 LDB: Average compute 0.010209 is 3.4% of average load 0.298147 LDB: TIME 289.557 LOAD: AVG 0.298147 MAX 0.323523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.26 MB LDB: TIME 289.558 LOAD: AVG 0.298147 MAX 0.323523 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: TIME 289.563 LOAD: AVG 0.298147 MAX 0.314486 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: ============== END OF LOAD BALANCING =============== 289.565 LDB: =============== DONE WITH MIGRATION ================ 289.568 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 34000 TO 310 KELVIN. PRESSURE: 34000 -501.744 -32.0789 344.213 -32.0789 -265.986 103.683 344.213 103.683 -150.455 GPRESSURE: 34000 -408.226 5.93402 180.957 -96.4942 -208.905 67.0826 266.621 423.927 -267.131 PRESSAVG: 34000 35.0418 -18.8796 -17.7139 -18.8796 48.9276 -67.9268 -17.7139 -67.9268 11.8914 GPRESSAVG: 34000 32.6403 -19.0256 -15.8271 -18.1031 47.5436 -67.9653 -18.6199 -67.581 11.4995 TIMING: 34000 CPU: 290.012, 0.00855923/step Wall: 290.012, 0.00855924/step, 0.156919 hours remaining, 3718.261719 MB of memory in use. ENERGY: 34000 1890.8815 10340.3145 6908.7153 87.4983 -67622.0943 -867.7901 0.0000 0.0000 21726.8136 -27535.6611 307.0800 -49262.4747 -27505.4355 309.8517 -306.0615 -294.7538 309553.7285 31.9536 30.5611 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 -123.828 77.6142 62.0137 77.6142 665.884 -83.243 62.0137 -83.243 37.7641 GPRESSURE: 34500 -168.591 -13.7123 50.751 -170.896 590.211 -240.969 321.457 -17.0547 156.34 PRESSAVG: 34500 10.4273 -5.10914 -7.69123 -5.10914 144.844 -80.9969 -7.69123 -80.9969 -7.03483 GPRESSAVG: 34500 10.0091 -3.20634 -5.56844 -3.31652 144.975 -79.7095 -8.983 -81.5096 -7.17647 TIMING: 34500 CPU: 294.246, 0.00846874/step Wall: 294.246, 0.00846874/step, 0.154084 hours remaining, 3718.261719 MB of memory in use. ENERGY: 34500 1842.8168 10302.4782 6827.9171 86.9656 -68042.1118 -542.9929 0.0000 0.0000 21800.1068 -27724.8202 308.1159 -49524.9271 -27651.4741 309.7637 193.2732 192.6532 309163.0969 49.4122 49.2691 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 166.746 164.65 -186.538 164.65 0.113757 -49.3632 -186.538 -49.3632 -480.082 GPRESSURE: 35000 231.009 227.004 -137.972 151.551 55.7031 -102.994 -151.464 -28.5713 -525.135 PRESSAVG: 35000 -2.76354 -2.99385 -34.8161 -2.99385 165.774 -68.9838 -34.8161 -68.9838 1.99582 GPRESSAVG: 35000 -3.13894 -6.10435 -32.7889 0.972497 167.897 -66.9184 -37.677 -69.0077 1.3976 TIMING: 35000 CPU: 298.488, 0.00848354/step Wall: 298.488, 0.00848354/step, 0.153175 hours remaining, 3718.261719 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 1914.6940 10420.0283 6884.6217 88.2673 -68047.6714 -655.1052 0.0000 0.0000 21883.2255 -27511.9399 309.2907 -49395.1654 -27331.1875 308.5865 -104.4074 -79.4741 309052.1281 55.0021 55.3852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 302.794 LDB: ============== END OF LOAD BALANCING =============== 302.794 LDB: =============== DONE WITH MIGRATION ================ 302.796 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 303.136 LDB: Largest compute 754 load 0.042390 is 14.2% of average load 0.299484 LDB: Average compute 0.010246 is 3.4% of average load 0.299484 LDB: TIME 303.138 LOAD: AVG 0.299484 MAX 0.325683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.26 MB LDB: TIME 303.141 LOAD: AVG 0.299484 MAX 0.325683 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: TIME 303.145 LOAD: AVG 0.299484 MAX 0.315685 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: ============== END OF LOAD BALANCING =============== 303.147 LDB: =============== DONE WITH MIGRATION ================ 303.149 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 -319.947 -140.283 43.3887 -140.283 451.474 -217.89 43.3887 -217.89 101.278 GPRESSURE: 35500 -245.423 -138.308 -19.7754 -188.731 458.412 -97.0715 -172.55 -73.9649 118.183 PRESSAVG: 35500 9.23439 1.96042 7.59638 1.96042 115.774 -53.5593 7.59638 -53.5593 -23.0561 GPRESSAVG: 35500 9.36315 2.01766 10.0805 0.93345 114.941 -53.3145 8.51583 -54.8467 -22.9752 TIMING: 35500 CPU: 302.756, 0.00853594/step Wall: 302.756, 0.00853594/step, 0.152936 hours remaining, 3718.261719 MB of memory in use. ENERGY: 35500 1860.0777 10189.2556 6858.6654 82.2030 -67827.6415 -661.6175 0.0000 0.0000 21993.8858 -27505.1715 310.8547 -49499.0573 -27348.6062 310.0396 77.6017 110.3906 308212.0864 33.9841 33.7765 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 208.581 40.7414 51.5647 40.7414 -36.6163 24.9193 51.5647 24.9193 -745.146 GPRESSURE: 36000 266.965 38.82 17.3927 93.3651 -8.2251 49.8477 55.1505 51.4823 -770.317 PRESSAVG: 36000 113.786 -31.8601 -45.2073 -31.8601 86.7785 -4.00025 -45.2073 -4.00025 18.6021 GPRESSAVG: 36000 113.198 -31.6574 -47.2774 -29.1844 88.043 -1.65131 -46.6998 -4.13323 18.1861 TIMING: 36000 CPU: 307.012, 0.00851222/step Wall: 307.012, 0.00851223/step, 0.151328 hours remaining, 3718.261719 MB of memory in use. ENERGY: 36000 1896.1799 10429.1172 6852.8020 74.1472 -67630.3625 -812.5816 0.0000 0.0000 22141.7347 -27048.9633 312.9444 -49190.6980 -26867.7302 311.2169 -191.0605 -170.5257 309834.7890 73.0555 73.1422 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 303.811 333.89 -590.848 333.89 253.714 -250.364 -590.848 -250.364 313.396 GPRESSURE: 36500 326.632 215.47 -355.829 258.985 358.325 -83.1298 -458.506 4.80186 225.916 PRESSAVG: 36500 81.7152 9.51694 -45.4893 9.51694 39.8621 -25.205 -45.4893 -25.205 1.58284 GPRESSAVG: 36500 79.5274 10.1634 -45.7399 8.36191 41.8801 -25.5711 -45.8535 -23.1339 0.311726 TIMING: 36500 CPU: 311.283, 0.0085412/step Wall: 311.283, 0.0085412/step, 0.150657 hours remaining, 3718.261719 MB of memory in use. ENERGY: 36500 1824.9964 10477.0108 6816.9635 87.3225 -67716.8603 -756.8275 0.0000 0.0000 22011.3828 -27256.0118 311.1020 -49267.3946 -27009.3202 311.3072 290.3071 303.6244 309559.3859 41.0534 40.5731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 316.404 LDB: ============== END OF LOAD BALANCING =============== 316.404 LDB: =============== DONE WITH MIGRATION ================ 316.405 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 316.745 LDB: Largest compute 754 load 0.038462 is 12.9% of average load 0.298990 LDB: Average compute 0.010219 is 3.4% of average load 0.298990 LDB: TIME 316.747 LOAD: AVG 0.29899 MAX 0.32078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.26 MB LDB: TIME 316.75 LOAD: AVG 0.29899 MAX 0.32078 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: TIME 316.752 LOAD: AVG 0.29899 MAX 0.3154 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: ============== END OF LOAD BALANCING =============== 316.755 LDB: =============== DONE WITH MIGRATION ================ 316.757 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 313.121 228.601 -298.315 228.601 442.609 -56.1974 -298.315 -56.1974 491.916 GPRESSURE: 37000 502.022 127.064 -329.95 260.611 358.115 -14.5051 -260.498 135.302 497.264 PRESSAVG: 37000 121.28 -31.6529 43.4505 -31.6529 71.2149 -60.2547 43.4505 -60.2547 -1.44712 GPRESSAVG: 37000 122.208 -32.5214 43.111 -32.3404 70.8815 -60.7724 42.8476 -59.985 -1.09332 TIMING: 37000 CPU: 315.52, 0.00847483/step Wall: 315.52, 0.00847483/step, 0.14831 hours remaining, 3718.261719 MB of memory in use. ENERGY: 37000 1782.7008 10287.0638 6948.6317 80.0335 -67864.9771 -482.2104 0.0000 0.0000 21963.7888 -27284.9689 310.4293 -49248.7577 -27106.2898 311.0079 415.8824 452.4672 310662.4674 63.6825 63.9986 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 90.8703 -262.931 -488.515 -262.931 -19.3564 122.559 -488.515 122.559 -267.336 GPRESSURE: 37500 274.386 -320.536 -338.222 -268.134 -2.33923 135.137 -209.704 65.8489 -369.741 PRESSAVG: 37500 102.152 -9.41087 48.0258 -9.41087 -21.0785 63.4251 48.0258 63.4251 -17.4348 GPRESSAVG: 37500 102.108 -11.459 48.7204 -8.86783 -20.8915 63.4622 50.6667 64.9053 -18.3972 TIMING: 37500 CPU: 319.769, 0.00849773/step Wall: 319.769, 0.00849773/step, 0.14753 hours remaining, 3718.261719 MB of memory in use. ENERGY: 37500 1879.9027 10386.6811 6895.5793 99.1896 -67611.4536 -883.9449 0.0000 0.0000 22099.2155 -27134.8302 312.3434 -49234.0458 -26863.8559 310.3008 -65.2740 -32.5650 309764.7512 21.2128 20.9396 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 396.89 -166.128 1.29145 -166.128 241.622 -75.4523 1.29145 -75.4523 -20.5032 GPRESSURE: 38000 376.329 -237.519 -52.2366 -137.648 279.175 30.2749 42.6103 -286.537 2.01728 PRESSAVG: 38000 16.2829 -53.9949 10.667 -53.9949 -3.74749 -26.9222 10.667 -26.9222 -8.52646 GPRESSAVG: 38000 17.2251 -56.2089 10.1021 -52.453 -3.0808 -27.8913 11.6583 -27.4583 -9.40736 TIMING: 38000 CPU: 324.02, 0.00850223/step Wall: 324.02, 0.00850223/step, 0.146427 hours remaining, 3718.261719 MB of memory in use. ENERGY: 38000 1817.2074 10500.9410 6915.2574 71.7587 -67740.9333 -600.4815 0.0000 0.0000 21744.9422 -27291.3081 307.3362 -49036.2503 -27176.1270 310.3430 206.0030 219.1738 310585.0468 1.3363 1.5790 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 640.456 -287.947 651.047 -287.947 -76.6474 -103.431 651.047 -103.431 246.477 GPRESSURE: 38500 563.703 -339.424 593.127 -298.636 70.9641 12.3987 455.759 -377.701 241.715 PRESSAVG: 38500 50.6354 -65.1095 118.099 -65.1095 39.6646 -0.120752 118.099 -0.120751 2.7342 GPRESSAVG: 38500 49.4771 -64.5944 117.838 -65.4951 40.5468 -1.4364 116.644 -1.87514 2.00205 TIMING: 38500 CPU: 328.271, 0.00850225/step Wall: 328.271, 0.00850225/step, 0.145247 hours remaining, 3718.261719 MB of memory in use. ENERGY: 38500 1842.6229 10434.6882 6951.2121 73.6261 -68191.1906 -539.3221 0.0000 0.0000 22012.7010 -27415.6623 311.1206 -49428.3633 -27132.8138 309.2286 270.0952 292.1271 310169.0558 31.0114 30.6753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 330.03 LDB: ============== END OF LOAD BALANCING =============== 330.031 LDB: =============== DONE WITH MIGRATION ================ 330.032 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 330.374 LDB: Largest compute 118 load 0.038796 is 13.0% of average load 0.299048 LDB: Average compute 0.010233 is 3.4% of average load 0.299048 LDB: TIME 330.377 LOAD: AVG 0.299048 MAX 0.333353 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.26 MB LDB: TIME 330.379 LOAD: AVG 0.299048 MAX 0.333353 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: TIME 330.382 LOAD: AVG 0.299048 MAX 0.315313 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: ============== END OF LOAD BALANCING =============== 330.385 LDB: =============== DONE WITH MIGRATION ================ 330.387 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 265.125 -225.893 0.747682 -225.893 -78.0294 -327.995 0.747682 -327.995 771.031 GPRESSURE: 39000 430.134 -145.808 11.1748 -164.835 -4.5078 -374.771 68.5463 -312.475 673.17 PRESSAVG: 39000 76.2852 -8.43537 -3.14027 -8.43537 -36.4136 61.5695 -3.14027 61.5695 2.29763 GPRESSAVG: 39000 75.4443 -7.38392 -2.67664 -8.65342 -35.261 60.5251 -3.18599 61.6425 2.20558 TIMING: 39000 CPU: 332.512, 0.00848184/step Wall: 332.512, 0.00848184/step, 0.14372 hours remaining, 3718.261719 MB of memory in use. ENERGY: 39000 1874.0572 10265.9589 6886.3931 92.0368 -68118.8761 -431.6304 0.0000 0.0000 21981.4345 -27450.6261 310.6787 -49432.0605 -27241.8673 310.0174 319.3756 366.2654 310766.8197 14.0564 14.1296 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 -14.6477 -89.5207 96.7684 -89.5207 303.432 294.27 96.7684 294.27 13.8837 GPRESSURE: 39500 -4.49744 23.3642 75.8746 -326.853 292.364 247.781 121.746 295.821 -6.99772 PRESSAVG: 39500 -15.3062 -21.3229 -26.2162 -21.3229 -43.8031 -57.9395 -26.2162 -57.9395 4.12375 GPRESSAVG: 39500 -16.0256 -20.795 -24.5424 -21.1107 -43.1115 -57.1207 -26.463 -57.3126 5.28389 TIMING: 39500 CPU: 336.756, 0.0084878/step Wall: 336.756, 0.0084878/step, 0.142642 hours remaining, 3718.261719 MB of memory in use. ENERGY: 39500 1882.4995 10328.5588 6900.6040 88.6923 -68071.8415 -538.5307 0.0000 0.0000 21930.0783 -27479.9394 309.9529 -49410.0177 -27267.0806 308.8741 100.8892 93.6229 310829.6447 -18.3285 -17.9510 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 19.8368 -110.107 -79.4017 -110.107 -455.433 -323.47 -79.4017 -323.47 810.089 GPRESSURE: 40000 76.1952 -78.7262 -96.5384 -177.22 -185.598 -210.56 -71.4409 -219.839 536.865 PRESSAVG: 40000 -54.4067 -19.1993 61.2607 -19.1993 18.2119 -6.17626 61.2607 -6.17626 3.86713 GPRESSAVG: 40000 -57.8009 -18.5924 60.8457 -19.0307 18.4878 -5.3243 63.2986 -6.86529 1.69851 TIMING: 40000 CPU: 341.008, 0.00850426/step Wall: 341.008, 0.00850426/step, 0.141738 hours remaining, 3718.261719 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 1862.8101 10384.1761 6925.4857 82.8532 -68048.1006 -435.1174 0.0000 0.0000 22026.5755 -27201.3175 311.3167 -49227.8930 -26951.8141 309.0257 124.8307 142.4876 310638.6901 -10.7759 -12.5382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 343.615 LDB: ============== END OF LOAD BALANCING =============== 343.615 LDB: =============== DONE WITH MIGRATION ================ 343.616 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 343.957 LDB: Largest compute 1898 load 0.039529 is 13.2% of average load 0.298677 LDB: Average compute 0.010212 is 3.4% of average load 0.298677 LDB: TIME 343.959 LOAD: AVG 0.298677 MAX 0.326946 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.26 MB LDB: TIME 343.962 LOAD: AVG 0.298677 MAX 0.326946 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: TIME 343.965 LOAD: AVG 0.298677 MAX 0.314862 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: ============== END OF LOAD BALANCING =============== 343.968 LDB: =============== DONE WITH MIGRATION ================ 343.97 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 -235.327 267.948 334.208 267.948 73.2097 340.751 334.208 340.751 346.515 GPRESSURE: 40500 -292.725 194.909 294.922 379.825 171.719 306.294 102.049 422.647 325.284 PRESSAVG: 40500 30.3388 -24.3531 10.6883 -24.3531 -27.3628 7.2644 10.6883 7.2644 -3.31717 GPRESSAVG: 40500 29.1401 -23.2926 10.2856 -23.8286 -27.8805 8.60277 10.9892 3.96283 -2.10139 TIMING: 40500 CPU: 345.26, 0.00850301/step Wall: 345.26, 0.00850301/step, 0.140536 hours remaining, 3718.261719 MB of memory in use. ENERGY: 40500 1902.8204 10384.8961 6872.3115 85.7454 -67775.8730 -650.1893 0.0000 0.0000 21985.5172 -27194.7718 310.7364 -49180.2890 -27016.0663 310.8074 61.4656 68.0924 310758.7980 -0.1137 -0.2806 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 -127.79 581.071 -126.369 581.071 -32.5095 -84.4729 -126.369 -84.4729 -80.5859 GPRESSURE: 41000 -2.10033 419.132 -204.774 606.204 114.406 -98.9801 -25.1904 30.0794 -228.881 PRESSAVG: 41000 54.5249 -25.8202 -50.6768 -25.8202 22.148 -78.1549 -50.6768 -78.1549 -0.959891 GPRESSAVG: 41000 53.1021 -24.331 -50.6956 -24.283 23.6489 -75.3697 -52.4393 -81.3591 -2.31985 TIMING: 41000 CPU: 349.471, 0.00842325/step Wall: 349.471, 0.00842325/step, 0.138048 hours remaining, 3718.261719 MB of memory in use. ENERGY: 41000 1894.6943 10341.2746 6896.2600 88.1838 -67694.9410 -692.5280 0.0000 0.0000 21822.4211 -27344.6352 308.4313 -49167.0563 -27240.2551 310.5105 -80.2951 -38.8582 310627.6860 25.2377 24.8104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE AT STEP 41500 WRITING COORDINATES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 41500 TO 310 KELVIN. PRESSURE: 41500 -321.553 -432.647 463.426 -432.647 -19.884 340.402 463.426 340.402 390.269 GPRESSURE: 41500 -296.123 -260.094 435.689 -225.173 7.52011 252.285 327.221 565.382 452.632 PRESSAVG: 41500 -37.7933 3.11743 -27.1758 3.11743 -58.2111 1.51626 -27.1758 1.51626 -4.16491 GPRESSAVG: 41500 -36.6183 5.23209 -24.9528 3.4257 -59.9634 1.32759 -28.1487 2.00953 -2.9828 TIMING: 41500 CPU: 353.691, 0.0084388/step Wall: 353.691, 0.0084388/step, 0.13713 hours remaining, 3718.261719 MB of memory in use. ENERGY: 41500 1887.6791 10312.0059 6876.6016 82.4278 -67746.2328 -570.6173 0.0000 0.0000 21978.0808 -27180.0549 310.6313 -49158.1357 -26896.5442 309.3949 16.2772 54.6763 310081.9540 -33.3898 -33.1882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 357.132 LDB: ============== END OF LOAD BALANCING =============== 357.132 LDB: =============== DONE WITH MIGRATION ================ 357.133 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 357.469 LDB: Largest compute 2960 load 0.037508 is 12.6% of average load 0.297590 LDB: Average compute 0.010167 is 3.4% of average load 0.297590 LDB: TIME 357.472 LOAD: AVG 0.29759 MAX 0.321584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.26 MB LDB: TIME 357.474 LOAD: AVG 0.29759 MAX 0.321584 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: TIME 357.477 LOAD: AVG 0.29759 MAX 0.313788 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: ============== END OF LOAD BALANCING =============== 357.48 LDB: =============== DONE WITH MIGRATION ================ 357.482 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 -101.419 -46.4376 -179.797 -46.4376 -592.857 -193.836 -179.797 -193.836 301.474 GPRESSURE: 42000 41.6262 -72.6483 -33.0657 1.98774 -585.979 -42.33 -236.534 -238.004 269.787 PRESSAVG: 42000 -50.3954 30.2555 -15.2192 30.2555 -84.0853 -37.4565 -15.2192 -37.4565 -10.3003 GPRESSAVG: 42000 -51.9932 28.5906 -13.415 30.2269 -85.3045 -36.8514 -16.2636 -35.1172 -10.8031 TIMING: 42000 CPU: 357.92, 0.00845868/step Wall: 357.92, 0.00845868/step, 0.136279 hours remaining, 3718.261719 MB of memory in use. ENERGY: 42000 1849.8452 10379.4279 6938.2208 81.3925 -67603.9291 -797.5777 0.0000 0.0000 22098.8995 -27053.7208 312.3389 -49152.6203 -26868.8120 309.8001 -130.9341 -91.5217 311228.4610 -48.2603 -49.3669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE AT STEP 42500 WRITING COORDINATES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 42500 TO 310 KELVIN. PRESSURE: 42500 -478.667 -266.287 13.7427 -266.287 -478.392 -42.0492 13.7427 -42.0492 -434.027 GPRESSURE: 42500 -462.06 -180.266 17.8931 -174.419 -424.208 -93.301 -124.668 -132.027 -460.278 PRESSAVG: 42500 30.3398 43.3642 -56.3361 43.3642 -55.5034 -17.8398 -56.3361 -17.8398 -1.3074 GPRESSAVG: 42500 29.4276 42.4124 -56.7482 44.6283 -54.5785 -17.7886 -56.1928 -17.0608 0.273241 TIMING: 42500 CPU: 362.132, 0.00842269/step Wall: 362.132, 0.00842269/step, 0.134529 hours remaining, 3718.261719 MB of memory in use. ENERGY: 42500 1896.7148 10310.3495 6915.2339 93.6117 -67261.8177 -888.1147 0.0000 0.0000 21832.8063 -27101.2162 308.5781 -48934.0225 -26959.8768 310.8696 -463.6954 -448.8489 312153.4106 -8.8237 -8.2925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500 WRITING COORDINATES TO DCD FILE AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 43000 TO 310 KELVIN. PRESSURE: 43000 -69.7863 -159.071 487.125 -159.071 -103.08 -3.01773 487.125 -3.01773 354.153 GPRESSURE: 43000 -73.8239 -315.925 487.315 -257.693 30.7575 48.4379 490.609 -50.8788 259.872 PRESSAVG: 43000 37.0637 10.2059 -18.794 10.2059 -12.6461 -48.6712 -18.794 -48.6712 -1.84678 GPRESSAVG: 43000 37.8088 9.37881 -19.6296 8.18487 -11.8988 -49.7352 -20.7313 -49.3151 -1.96045 TIMING: 43000 CPU: 366.361, 0.00845992/step Wall: 366.361, 0.00845992/step, 0.133949 hours remaining, 3718.261719 MB of memory in use. ENERGY: 43000 1902.2057 10318.8343 6951.9530 79.3550 -67455.2883 -710.7696 0.0000 0.0000 21909.0407 -27004.6691 309.6555 -48913.7098 -26990.6247 311.9447 60.4288 72.2685 309871.9388 7.5236 7.9832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 370.633 LDB: ============== END OF LOAD BALANCING =============== 370.633 LDB: =============== DONE WITH MIGRATION ================ 370.634 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 370.969 LDB: Largest compute 140 load 0.040543 is 13.6% of average load 0.299201 LDB: Average compute 0.010248 is 3.4% of average load 0.299201 LDB: TIME 370.973 LOAD: AVG 0.299201 MAX 0.330004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.26 MB LDB: TIME 370.974 LOAD: AVG 0.299201 MAX 0.330004 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: TIME 370.978 LOAD: AVG 0.299201 MAX 0.315569 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.26 MB LDB: ============== END OF LOAD BALANCING =============== 370.981 LDB: =============== DONE WITH MIGRATION ================ 370.983 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43500 WRITING COORDINATES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 43500 TO 310 KELVIN. PRESSURE: 43500 20.8882 -19.949 -571.458 -19.949 -358.213 -168.596 -571.458 -168.596 -824.401 GPRESSURE: 43500 106.428 15.9024 -623.851 94.0204 -410.683 -64.5164 -546.491 50.4969 -822.194 PRESSAVG: 43500 19.6689 -13.154 16.906 -13.154 10.4888 -15.8428 16.906 -15.8428 0.928261 GPRESSAVG: 43500 17.6912 -14.3976 14.3241 -11.3294 11.124 -15.6233 18.3868 -15.4842 1.38405 TIMING: 43500 CPU: 370.6, 0.00847668/step Wall: 370.6, 0.00847668/step, 0.133037 hours remaining, 3718.261719 MB of memory in use. ENERGY: 43500 1869.0288 10379.0006 6914.8201 81.0442 -67773.2495 -641.3351 0.0000 0.0000 21844.8148 -27325.8760 308.7478 -49170.6908 -27250.7328 310.9923 -387.2420 -375.4832 309697.2385 10.3620 10.0664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500 WRITING COORDINATES TO DCD FILE AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 44000 TO 310 KELVIN. PRESSURE: 44000 -44.1488 -133.262 -120.169 -133.262 -184.671 -154.131 -120.169 -154.131 537.582 GPRESSURE: 44000 -69.7786 -437.371 -35.7139 -33.2496 -154.861 -50.7366 -311.663 -206.931 620.277 PRESSAVG: 44000 33.6458 -6.76065 33.7832 -6.76065 160.826 61.5684 33.7832 61.5684 5.27333 GPRESSAVG: 44000 30.7158 -6.30749 33.2299 -8.55071 160.231 62.342 31.7915 61.4606 4.52305 TIMING: 44000 CPU: 374.819, 0.00843801/step Wall: 374.819, 0.00843801/step, 0.131258 hours remaining, 3724.261719 MB of memory in use. ENERGY: 44000 1838.5227 10199.6089 6875.8033 95.9256 -67737.2707 -758.1672 0.0000 0.0000 21980.9189 -27504.6584 310.6714 -49485.5774 -27281.3660 310.0480 102.9207 131.8793 309688.5140 66.5817 65.1567 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 254.581 79.6893 -147.136 79.6893 110.246 -104.976 -147.136 -104.976 -337.19 GPRESSURE: 44500 308.95 125.699 -120.031 92.9608 14.4132 -83.255 -196.198 -139.416 -108.643 PRESSAVG: 44500 53.2865 43.3571 -26.6471 43.3571 101.196 -8.84165 -26.6471 -8.84165 -4.36619 GPRESSAVG: 44500 53.4818 43.4784 -25.3823 42.1682 101.929 -8.03352 -25.9892 -7.92209 -4.51477 TIMING: 44500 CPU: 379.032, 0.00842651/step Wall: 379.032, 0.0084265/step, 0.129909 hours remaining, 3730.261719 MB of memory in use. ENERGY: 44500 1858.9466 10448.2000 6847.9672 87.9441 -67853.7891 -698.2344 0.0000 0.0000 21881.5606 -27427.4050 309.2671 -49308.9656 -27228.5418 308.4099 9.2123 71.5737 309610.8025 50.0387 50.2988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 384.138 LDB: ============== END OF LOAD BALANCING =============== 384.138 LDB: =============== DONE WITH MIGRATION ================ 384.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 384.475 LDB: Largest compute 894 load 0.037721 is 12.6% of average load 0.298929 LDB: Average compute 0.010219 is 3.4% of average load 0.298929 LDB: TIME 384.478 LOAD: AVG 0.298929 MAX 0.323825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.26 MB LDB: TIME 384.48 LOAD: AVG 0.298929 MAX 0.323825 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3730.26 MB LDB: TIME 384.483 LOAD: AVG 0.298929 MAX 0.31524 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3730.26 MB LDB: ============== END OF LOAD BALANCING =============== 384.486 LDB: =============== DONE WITH MIGRATION ================ 384.488 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 9.49414 -167.372 52.4158 -167.372 31.2391 279.368 52.4158 279.368 -273.37 GPRESSURE: 45000 161.341 -68.598 35.0995 -199.473 -37.5318 272.533 -11.2371 273.716 -343.056 PRESSAVG: 45000 -38.7306 16.4851 -72.9509 16.4851 51.2177 30.8219 -72.9509 30.8219 3.74602 GPRESSAVG: 45000 -36.7844 16.8387 -74.3148 16.3347 52.1594 32.452 -71.5693 31.9745 0.316071 TIMING: 45000 CPU: 383.273, 0.00848163/step Wall: 383.273, 0.00848163/step, 0.129581 hours remaining, 3730.261719 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 1861.7200 10317.2981 6914.1501 88.7998 -67926.9669 -649.7447 0.0000 0.0000 22009.2411 -27385.5024 311.0717 -49394.7435 -27266.7966 310.0896 -77.5455 -73.0821 310541.9100 5.4110 5.2304 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 351.119 581.519 -217.041 581.519 312.275 -288.474 -217.041 -288.474 806.85 GPRESSURE: 45500 363.965 495.836 -345.472 530.585 404.853 -144.109 -148.285 -193.126 750.294 PRESSAVG: 45500 74.1561 30.3212 12.1038 30.3212 176.116 -7.75052 12.1038 -7.75052 7.65923 GPRESSAVG: 45500 73.7219 29.221 12.8239 30.4286 176.328 -5.84892 13.9702 -7.3748 7.52498 TIMING: 45500 CPU: 387.503, 0.00846084/step Wall: 387.503, 0.00846084/step, 0.128088 hours remaining, 3736.261719 MB of memory in use. ENERGY: 45500 1868.2750 10386.1159 6925.1984 80.0650 -67716.7867 -631.1083 0.0000 0.0000 22169.8039 -26918.4369 313.3411 -49088.2408 -26722.7545 311.8643 490.0812 506.3708 309422.1011 85.9771 85.8584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 REASSIGNING VELOCITIES AT STEP 46000 TO 310 KELVIN. PRESSURE: 46000 339.431 44.9887 -15.8052 44.9887 218.975 -161.308 -15.8052 -161.308 493.389 GPRESSURE: 46000 376.599 -108.127 -4.70671 111.501 148.711 -271.738 -176.239 -175.423 509.704 PRESSAVG: 46000 -18.3553 -2.46386 54.1555 -2.46386 64.2177 16.2298 54.1555 16.2298 -8.22674 GPRESSAVG: 46000 -17.8541 -2.21332 51.7011 -1.13945 64.5226 16.6954 52.7881 15.2726 -10.2323 TIMING: 46000 CPU: 391.776, 0.00854585/step Wall: 391.776, 0.00854585/step, 0.128188 hours remaining, 3736.261719 MB of memory in use. ENERGY: 46000 1839.1780 10410.0643 6893.8695 79.3444 -67937.1526 -598.7438 0.0000 0.0000 21937.7187 -27375.7214 310.0609 -49313.4401 -27275.7542 313.0291 350.5984 345.0047 310074.1769 12.5452 12.1454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 46500 WRITING COORDINATES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 46500 TO 310 KELVIN. PRESSURE: 46500 -267.739 -138.443 -31.1209 -138.443 -107.765 -299.552 -31.1209 -299.552 -1166.04 GPRESSURE: 46500 -109.299 -24.9946 22.3094 44.654 -150.04 -287.766 52.219 -271.259 -1190.78 PRESSAVG: 46500 93.3703 8.41015 12.2964 8.41015 49.378 23.1637 12.2964 23.1637 10.2387 GPRESSAVG: 46500 93.5564 7.89146 11.9519 6.71547 48.4001 22.8499 11.2245 23.2166 9.24137 TIMING: 46500 CPU: 396.052, 0.00855121/step Wall: 396.052, 0.00855121/step, 0.12708 hours remaining, 3736.261719 MB of memory in use. ENERGY: 46500 1880.5540 10368.0958 6912.2312 83.8271 -67987.9308 -715.4693 0.0000 0.0000 21941.7074 -27516.9846 310.1172 -49458.6920 -27384.6477 310.3204 -513.8464 -483.3726 311512.4770 50.9957 50.3993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 397.808 LDB: ============== END OF LOAD BALANCING =============== 397.808 LDB: =============== DONE WITH MIGRATION ================ 397.809 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 398.152 LDB: Largest compute 3148 load 0.039547 is 13.2% of average load 0.298889 LDB: Average compute 0.010222 is 3.4% of average load 0.298889 LDB: TIME 398.154 LOAD: AVG 0.298889 MAX 0.32498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.26 MB LDB: TIME 398.157 LOAD: AVG 0.298889 MAX 0.32498 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3736.26 MB LDB: TIME 398.161 LOAD: AVG 0.298889 MAX 0.315036 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3736.26 MB LDB: ============== END OF LOAD BALANCING =============== 398.163 LDB: =============== DONE WITH MIGRATION ================ 398.166 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 47000 TO 310 KELVIN. PRESSURE: 47000 -184.472 -275.994 -64.9384 -275.994 -154.253 324.538 -64.9384 324.538 -116.867 GPRESSURE: 47000 -257.365 -164.212 -197.289 -150.698 -151.005 381.122 -130.352 260.963 -38.7668 PRESSAVG: 47000 21.942 0.461673 -25.4591 0.461673 58.6823 36.0067 -25.4591 36.0067 9.39222 GPRESSAVG: 47000 19.8813 -0.206222 -25.1307 0.440044 58.3786 36.3927 -24.0429 37.2022 8.91956 TIMING: 47000 CPU: 400.3, 0.00849576/step Wall: 400.3, 0.00849576/step, 0.125077 hours remaining, 3736.261719 MB of memory in use. ENERGY: 47000 1868.0171 10465.5193 6910.4454 90.1825 -67831.5297 -632.8539 0.0000 0.0000 21892.4304 -27237.7889 309.4208 -49130.2193 -27144.8645 309.6422 -151.8639 -149.0457 310932.6705 30.0055 29.0598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE AT STEP 47500 WRITING COORDINATES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 47500 TO 310 KELVIN. PRESSURE: 47500 53.3358 178.16 -7.58677 178.16 309.282 -164.232 -7.58677 -164.232 -25.5831 GPRESSURE: 47500 150.79 96.193 -47.1964 118.654 435.367 -211.226 -90.5879 96.6166 -66.7951 PRESSAVG: 47500 -3.0748 -33.2531 7.63987 -33.2531 9.2725 16.2486 7.63987 16.2486 7.4615 GPRESSAVG: 47500 -2.42235 -35.2783 7.65894 -35.1463 8.98938 17.2958 6.98336 17.6855 6.77409 TIMING: 47500 CPU: 404.536, 0.00847193/step Wall: 404.536, 0.00847193/step, 0.123549 hours remaining, 3742.261719 MB of memory in use. ENERGY: 47500 1915.1945 10250.2845 6910.3497 89.7446 -67872.9338 -585.1363 0.0000 0.0000 22259.5183 -27032.9786 314.6091 -49292.4969 -26747.4188 309.9071 112.3451 173.1207 310522.5223 4.5531 4.4470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 WRITING COORDINATES TO DCD FILE AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 48000 TO 310 KELVIN. PRESSURE: 48000 -1.16472 -252.236 -216.827 -252.236 -41.2294 320.683 -216.827 320.683 -414.718 GPRESSURE: 48000 104.322 -92.0157 -299.475 -269.086 -268.674 424.372 -355.599 304.925 -302.427 PRESSAVG: 48000 -50.1514 -19.0419 37.0703 -19.0419 -6.03051 53.4556 37.0703 53.4556 -6.5875 GPRESSAVG: 48000 -49.5528 -20.3995 37.3786 -18.1024 -7.02097 51.5365 38.2805 56.2784 -5.30022 TIMING: 48000 CPU: 408.783, 0.00849433/step Wall: 408.783, 0.00849433/step, 0.122696 hours remaining, 3742.390625 MB of memory in use. ENERGY: 48000 1853.4543 10348.9211 6951.9754 78.4869 -67673.8849 -721.6548 0.0000 0.0000 21649.8112 -27512.8908 305.9917 -49162.7020 -27574.3830 312.7521 -152.3707 -155.5928 310540.1163 -20.9231 -20.6247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 411.387 LDB: ============== END OF LOAD BALANCING =============== 411.387 LDB: =============== DONE WITH MIGRATION ================ 411.388 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 411.728 LDB: Largest compute 2960 load 0.038124 is 12.7% of average load 0.299064 LDB: Average compute 0.010211 is 3.4% of average load 0.299064 LDB: TIME 411.73 LOAD: AVG 0.299064 MAX 0.321986 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.39 MB LDB: TIME 411.733 LOAD: AVG 0.299064 MAX 0.321986 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3742.39 MB LDB: TIME 411.734 LOAD: AVG 0.299064 MAX 0.315328 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3742.39 MB LDB: ============== END OF LOAD BALANCING =============== 411.737 LDB: =============== DONE WITH MIGRATION ================ 411.739 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48500 WRITING COORDINATES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 48500 TO 310 KELVIN. PRESSURE: 48500 -292.206 88.4256 462.429 88.4256 -412.587 -366.225 462.429 -366.225 -650.431 GPRESSURE: 48500 -189.894 202.547 596.219 26.996 -368.936 -388.736 -5.81539 -211.84 -665.609 PRESSAVG: 48500 -46.1278 -39.7292 -12.4691 -39.7292 -49.5006 -14.9122 -12.4691 -14.9122 -4.82733 GPRESSAVG: 48500 -44.529 -40.7076 -11.3226 -35.9842 -50.684 -15.7144 -11.9507 -13.8237 -5.15404 TIMING: 48500 CPU: 413.037, 0.00850771/step Wall: 413.037, 0.00850771/step, 0.121708 hours remaining, 3742.390625 MB of memory in use. ENERGY: 48500 1916.4209 10264.0590 6921.7345 81.0702 -67681.0160 -824.5448 0.0000 0.0000 21990.2523 -27332.0239 310.8034 -49322.2762 -27159.7313 309.7048 -451.7417 -408.1464 311123.0429 -33.4852 -33.4557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500 WRITING COORDINATES TO DCD FILE AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 49000 TO 310 KELVIN. PRESSURE: 49000 -19.8524 101.604 49.0943 101.604 -249.885 314.278 49.0943 314.278 476.887 GPRESSURE: 49000 -27.0951 34.458 172.287 148.252 -213.17 129.214 6.91145 257.727 465.182 PRESSAVG: 49000 66.9152 9.29246 -4.10517 9.29246 24.4167 -10.7341 -4.10517 -10.7341 10.1362 GPRESSAVG: 49000 65.5162 8.93364 -4.05797 10.1137 24.5812 -12.5347 -0.835518 -8.06023 10.9238 TIMING: 49000 CPU: 417.267, 0.00846136/step Wall: 417.267, 0.00846136/step, 0.119869 hours remaining, 3742.390625 MB of memory in use. ENERGY: 49000 1839.8132 10219.5617 6982.2466 82.6775 -67821.1022 -627.6500 0.0000 0.0000 21871.3928 -27453.0606 309.1234 -49324.4533 -27371.1100 310.3833 69.0499 74.9724 309862.7914 33.8227 33.6737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE AT STEP 49500 WRITING COORDINATES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 49500 TO 310 KELVIN. PRESSURE: 49500 -6.46583 51.3193 401.559 51.3193 -537.979 204.953 401.559 204.953 -113.801 GPRESSURE: 49500 -25.2789 177.798 429.194 -16.6904 -472.513 296.765 383.068 41.8277 -86.4725 PRESSAVG: 49500 10.4025 49.5346 41.9513 49.5346 50.5694 19.9579 41.9513 19.9579 7.66968 GPRESSAVG: 49500 9.81964 49.0756 41.5687 48.0595 50.9757 19.3357 42.321 19.2467 7.37234 TIMING: 49500 CPU: 421.505, 0.00847595/step Wall: 421.505, 0.00847595/step, 0.118899 hours remaining, 3748.390625 MB of memory in use. ENERGY: 49500 1903.5550 10321.5150 6883.5623 99.7209 -67840.9256 -677.6063 0.0000 0.0000 21943.8350 -27366.3437 310.1473 -49310.1786 -27153.9363 309.6840 -219.4154 -194.7549 310523.1875 22.8805 22.7226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 424.947 LDB: ============== END OF LOAD BALANCING =============== 424.947 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 424.949 LDB: ============= START OF LOAD BALANCING ============== 425.288 LDB: Largest compute 140 load 0.046168 is 15.4% of average load 0.300415 LDB: Average compute 0.010259 is 3.4% of average load 0.300415 LDB: TIME 425.291 LOAD: AVG 0.300415 MAX 0.325324 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.39 MB LDB: TIME 425.293 LOAD: AVG 0.300415 MAX 0.325324 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3748.39 MB LDB: TIME 425.297 LOAD: AVG 0.300415 MAX 0.316829 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3748.39 MB LDB: ============== END OF LOAD BALANCING =============== 425.299 LDB: =============== DONE WITH MIGRATION ================ 425.301 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 50000 TO 310 KELVIN. PRESSURE: 50000 -196.294 291.927 186.144 291.927 368.374 17.6395 186.144 17.6395 -194.281 GPRESSURE: 50000 63.3174 227.051 290.474 96.3819 268.23 45.2841 -84.7781 73.7681 -196.814 PRESSAVG: 50000 -54.2849 -1.33662 66.6153 -1.33662 48.7056 -3.53997 66.6153 -3.53997 -0.651983 GPRESSAVG: 50000 -51.849 -1.05861 68.5019 -0.944079 49.6909 -3.23985 65.9207 -5.35676 -2.82384 TIMING: 50000 CPU: 425.776, 0.00854208/step Wall: 425.776, 0.00854208/step, 0.11864 hours remaining, 3748.390625 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 1862.9149 10259.1780 6898.5107 78.3042 -67934.9618 -705.9249 0.0000 0.0000 21882.0336 -27659.9452 309.2738 -49541.9789 -27577.5645 310.3049 -7.4003 44.9114 309393.8852 -2.0771 -1.6606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE AT STEP 50500 WRITING COORDINATES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 50500 TO 310 KELVIN. PRESSURE: 50500 -353.527 -103.181 -88.772 -103.181 294.374 158.895 -88.772 158.895 19.8882 GPRESSURE: 50500 -211.507 5.14597 42.9077 -88.0238 128.548 218.682 -206.993 25.9817 129.147 PRESSAVG: 50500 -57.2903 -21.3167 -13.9853 -21.3167 -80.7403 40.1674 -13.9853 40.1674 7.40111 GPRESSAVG: 50500 -57.4931 -19.0997 -14.0909 -21.4815 -79.8908 41.0447 -13.5877 40.8474 7.79542 TIMING: 50500 CPU: 430.008, 0.00846231/step Wall: 430.008, 0.00846232/step, 0.116357 hours remaining, 3748.390625 MB of memory in use. ENERGY: 50500 1891.6554 10240.5149 6901.5639 74.9874 -67818.7863 -772.5401 0.0000 0.0000 21894.6038 -27588.0010 309.4515 -49482.6049 -27420.5010 309.3502 -13.0884 15.3959 310512.0250 -43.5432 -43.1962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 WRITING COORDINATES TO DCD FILE AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 51000 TO 310 KELVIN. PRESSURE: 51000 -260.272 49.6919 18.9755 49.6919 526.831 -271.286 18.9755 -271.286 65.0435 GPRESSURE: 51000 -303.808 -57.1283 -205.978 21.3778 488.087 -432.108 198.433 -160.845 165.326 PRESSAVG: 51000 -115.302 -40.9709 -16.7798 -40.9709 -85.1625 58.3413 -16.7798 58.3413 -7.93852 GPRESSAVG: 51000 -115.486 -42.4132 -15.5535 -40.8216 -85.3544 55.292 -15.7379 60.1958 -8.33746 TIMING: 51000 CPU: 434.239, 0.00846258/step Wall: 434.239, 0.00846258/step, 0.115185 hours remaining, 3754.390625 MB of memory in use. ENERGY: 51000 1851.2096 10504.2991 6903.4065 86.3202 -68111.8411 -675.4364 0.0000 0.0000 21939.1390 -27502.9029 310.0809 -49442.0419 -27425.9951 309.4809 110.5343 116.5350 308614.4128 -69.4678 -69.7261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 438.52 LDB: ============== END OF LOAD BALANCING =============== 438.52 LDB: =============== DONE WITH MIGRATION ================ 438.521 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 438.86 LDB: Largest compute 140 load 0.042919 is 14.4% of average load 0.299020 LDB: Average compute 0.010245 is 3.4% of average load 0.299020 LDB: TIME 438.863 LOAD: AVG 0.29902 MAX 0.3289 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.39 MB LDB: TIME 438.865 LOAD: AVG 0.29902 MAX 0.3289 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3754.39 MB LDB: TIME 438.869 LOAD: AVG 0.29902 MAX 0.31515 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3754.39 MB LDB: ============== END OF LOAD BALANCING =============== 438.872 LDB: =============== DONE WITH MIGRATION ================ 438.874 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 51500 WRITING COORDINATES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 51500 TO 310 KELVIN. PRESSURE: 51500 -294.654 -203.415 -128.293 -203.415 22.8795 -13.3672 -128.293 -13.3672 -644.352 GPRESSURE: 51500 -321.4 -426.371 -168.323 -65.7609 -3.37231 -27.2206 -8.15226 192.994 -632.405 PRESSAVG: 51500 -93.634 -17.541 -30.5393 -17.541 75.2963 -1.77022 -30.5393 -1.77022 4.57835 GPRESSAVG: 51500 -93.3725 -18.0835 -29.261 -16.3589 75.8516 -1.52179 -29.8326 -1.13731 5.16211 TIMING: 51500 CPU: 438.476, 0.00847465/step Wall: 438.476, 0.00847465/step, 0.114172 hours remaining, 3754.390625 MB of memory in use. ENERGY: 51500 1914.0669 10351.6671 6820.9158 83.1568 -68098.0687 -648.1949 0.0000 0.0000 22127.4568 -27449.0001 312.7426 -49576.4569 -27232.1472 308.9442 -305.3755 -319.0588 309653.9745 -4.5864 -4.1196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 WRITING COORDINATES TO DCD FILE AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52000 TO 310 KELVIN. PRESSURE: 52000 -400.954 84.3799 339.491 84.3799 184.919 332.161 339.491 332.161 383.215 GPRESSURE: 52000 -347.395 224.954 392.005 75.379 268.616 284.641 341.109 228.965 305.47 PRESSAVG: 52000 -134.991 25.807 -93.1833 25.807 -41.4153 28.4254 -93.1833 28.4254 15.012 GPRESSAVG: 52000 -134.527 26.7982 -93.2912 27.7588 -44.775 28.1925 -94.3892 27.3029 14.655 TIMING: 52000 CPU: 442.712, 0.00847203/step Wall: 442.712, 0.00847203/step, 0.11296 hours remaining, 3760.390625 MB of memory in use. ENERGY: 52000 1864.5185 10539.6064 6901.4542 75.3760 -68020.6381 -672.5773 0.0000 0.0000 21934.3852 -27377.8751 310.0138 -49312.2602 -27166.9236 309.7401 55.7265 75.5637 309003.5600 -53.7983 -54.8824 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 -280.028 319.386 -13.9818 319.386 309.182 -1.71308 -13.9818 -1.71308 351.562 GPRESSURE: 52500 -232.798 491.025 -25.0445 350.288 353.634 -283.262 21.613 -19.8117 281.43 PRESSAVG: 52500 -9.52584 6.03252 -29.2948 6.03252 8.73064 23.1572 -29.2948 23.1572 16.467 GPRESSAVG: 52500 -8.96117 5.96751 -29.0129 5.28682 7.1443 23.1038 -28.0911 24.5775 18.8877 TIMING: 52500 CPU: 446.944, 0.00846386/step Wall: 446.944, 0.00846386/step, 0.111676 hours remaining, 3760.390625 MB of memory in use. ENERGY: 52500 1866.8765 10383.6588 6885.3026 81.8875 -67782.2826 -747.8687 0.0000 0.0000 21894.5381 -27417.8877 309.4506 -49312.4258 -27276.2311 310.2480 126.9053 134.0887 309442.8044 5.2239 5.6903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 452.068 LDB: ============== END OF LOAD BALANCING =============== 452.068 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 452.07 LDB: ============= START OF LOAD BALANCING ============== 452.409 LDB: Largest compute 140 load 0.041007 is 13.8% of average load 0.298213 LDB: Average compute 0.010212 is 3.4% of average load 0.298213 LDB: TIME 452.412 LOAD: AVG 0.298213 MAX 0.324706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.39 MB LDB: TIME 452.414 LOAD: AVG 0.298213 MAX 0.324706 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.39 MB LDB: TIME 452.417 LOAD: AVG 0.298213 MAX 0.314537 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.39 MB LDB: ============== END OF LOAD BALANCING =============== 452.419 LDB: =============== DONE WITH MIGRATION ================ 452.422 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 400.538 96.7517 -12.9198 96.7517 -20.5579 -105.108 -12.9198 -105.108 1106.17 GPRESSURE: 53000 120.131 253.076 -16.9581 21.1905 282.367 -159.037 -29.5077 200.341 1044.84 PRESSAVG: 53000 -93.2384 -16.5225 -31.4092 -16.5225 -37.6208 29.1828 -31.4092 29.1828 -1.00923 GPRESSAVG: 53000 -93.219 -16.0694 -32.4933 -17.0518 -37.3822 28.0697 -32.0001 30.3259 -0.79314 TIMING: 53000 CPU: 451.188, 0.00848698/step Wall: 451.188, 0.00848698/step, 0.110802 hours remaining, 3760.390625 MB of memory in use. ENERGY: 53000 1851.3244 10479.3003 6944.4601 90.8911 -68014.5827 -533.3653 0.0000 0.0000 21834.5038 -27347.4683 308.6021 -49181.9721 -27229.2582 309.4152 495.3819 482.4448 310754.4037 -43.9562 -43.7981 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 -534.499 -51.2926 57.9628 -51.2926 -608.701 47.3459 57.9628 47.3459 -1.44435 GPRESSURE: 53500 -431.315 84.0644 -60.0561 94.4422 -611.681 21.8993 97.6235 -21.8765 -69.8395 PRESSAVG: 53500 -166.395 17.7775 -32.4081 17.7775 -17.1909 40.5103 -32.4081 40.5103 15.4294 GPRESSAVG: 53500 -165.278 16.8607 -32.5277 16.1292 -19.096 40.576 -33.3295 38.7875 13.4108 TIMING: 53500 CPU: 455.416, 0.00845758/step Wall: 455.416, 0.00845758/step, 0.109244 hours remaining, 3760.390625 MB of memory in use. ENERGY: 53500 1920.3794 10250.0569 6943.2236 82.6280 -67660.2807 -754.0144 0.0000 0.0000 21811.4086 -27406.5987 308.2756 -49218.0073 -27243.9728 308.7791 -381.5480 -370.9451 311707.8069 -56.0523 -56.9878 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 71.3704 -174.757 -210.791 -174.757 -242.222 390.048 -210.791 390.048 854.746 GPRESSURE: 54000 61.8235 -189.648 -69.6036 -115.547 -125.345 481.801 -342.349 316.568 808.786 PRESSAVG: 54000 -32.9016 22.3655 -55.5281 22.3655 -182.132 45.7811 -55.5281 45.7811 2.71055 GPRESSAVG: 54000 -32.1325 21.094 -53.9282 22.8275 -180.966 44.7257 -54.979 46.0755 1.37272 TIMING: 54000 CPU: 459.629, 0.0084257/step Wall: 459.629, 0.0084257/step, 0.107662 hours remaining, 3760.390625 MB of memory in use. ENERGY: 54000 1830.7814 10354.2818 6918.2437 86.3316 -67680.6988 -663.7918 0.0000 0.0000 22014.6582 -27140.1939 311.1483 -49154.8520 -26969.5727 310.3121 227.9649 248.4214 311568.8669 -70.7743 -70.5752 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 -631.625 113.034 174.222 113.034 -531.525 -201.046 174.222 -201.046 -590.394 GPRESSURE: 54500 -729.234 -9.77673 11.0152 -54.6426 -481.088 -163.155 50.4338 -310.203 -478.172 PRESSAVG: 54500 -59.9617 23.3811 -14.1515 23.3811 -111.69 28.3555 -14.1515 28.3555 -11.4292 GPRESSAVG: 54500 -57.279 23.4189 -15.5412 22.782 -111.379 28.7968 -14.8904 29.8868 -12.1267 TIMING: 54500 CPU: 463.867, 0.00847625/step Wall: 463.867, 0.00847625/step, 0.10713 hours remaining, 3760.390625 MB of memory in use. ENERGY: 54500 1884.5870 10349.9652 6896.0007 74.5702 -67687.0672 -737.1919 0.0000 0.0000 21803.4728 -27415.6631 308.1635 -49219.1359 -27211.7004 309.7138 -584.5149 -562.8311 310747.7571 -61.0269 -60.2616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 465.627 LDB: ============== END OF LOAD BALANCING =============== 465.627 LDB: =============== DONE WITH MIGRATION ================ 465.628 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 465.966 LDB: Largest compute 3270 load 0.040700 is 13.6% of average load 0.298636 LDB: Average compute 0.010220 is 3.4% of average load 0.298636 LDB: TIME 465.969 LOAD: AVG 0.298636 MAX 0.330259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.39 MB LDB: TIME 465.972 LOAD: AVG 0.298636 MAX 0.330259 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.39 MB LDB: TIME 465.975 LOAD: AVG 0.298636 MAX 0.314855 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.39 MB LDB: ============== END OF LOAD BALANCING =============== 465.978 LDB: =============== DONE WITH MIGRATION ================ 465.98 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 -450.087 337.545 -211.52 337.545 29.6938 -83.045 -211.52 -83.045 -141.794 GPRESSURE: 55000 -266.331 449.831 -164.977 447.861 7.14741 -86.3359 -78.4428 -142.538 -125.925 PRESSAVG: 55000 -94.5474 46.2864 -36.9298 46.2864 36.4828 -19.0436 -36.9298 -19.0436 4.07158 GPRESSAVG: 55000 -91.9021 46.04 -35.9563 46.1378 35.9318 -18.4546 -34.668 -20.3718 2.82125 TIMING: 55000 CPU: 468.096, 0.00845736/step Wall: 468.096, 0.00845736/step, 0.105717 hours remaining, 3766.390625 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 1890.5340 10229.5672 6868.7284 85.3711 -67688.8971 -756.6535 0.0000 0.0000 22016.8293 -27354.5207 311.1790 -49371.3499 -27009.0294 309.9483 -187.3960 -128.3695 310501.9107 -17.9977 -17.7164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE AT STEP 55500 WRITING COORDINATES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 55500 TO 310 KELVIN. PRESSURE: 55500 100.076 -116.538 -272.954 -116.538 89.3854 -281.927 -272.954 -281.927 -209.209 GPRESSURE: 55500 -20.2793 40.125 -219.69 -62.3162 179.557 -116.315 -228.553 -188.088 -101.28 PRESSAVG: 55500 -123.126 -6.78734 7.84078 -6.78734 31.7331 -59.583 7.84078 -59.583 17.1715 GPRESSAVG: 55500 -121.327 -6.346 10.6218 -7.34486 31.1733 -62.0193 8.22432 -59.1589 15.6204 TIMING: 55500 CPU: 472.347, 0.00850184/step Wall: 472.347, 0.00850184/step, 0.105092 hours remaining, 3766.390625 MB of memory in use. ENERGY: 55500 1847.1242 10279.8515 6899.3024 78.8739 -67703.3833 -721.3608 0.0000 0.0000 21868.7428 -27450.8492 309.0860 -49319.5920 -27242.5909 309.6099 -6.5826 19.3326 309953.1138 -24.7406 -24.8445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55500 WRITING COORDINATES TO DCD FILE AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 56000 TO 310 KELVIN. PRESSURE: 56000 -243.526 -19.2625 -468.697 -19.2625 -391.029 -30.9902 -468.697 -30.9902 -739.242 GPRESSURE: 56000 -295.829 -50.8677 -449.852 -168.441 -252.082 -51.9431 -216.065 -52.6953 -697.696 PRESSAVG: 56000 -60.1718 18.3588 -55.0728 18.3588 70.9417 7.59047 -55.0728 7.59047 23.0417 GPRESSAVG: 56000 -60.5903 16.8423 -53.5731 17.51 73.2066 7.4358 -54.44 6.79051 22.8874 TIMING: 56000 CPU: 476.589, 0.00848356/step Wall: 476.589, 0.00848356/step, 0.103688 hours remaining, 3766.390625 MB of memory in use. ENERGY: 56000 1854.1441 10392.9541 6910.3330 83.1980 -67338.8393 -920.6117 0.0000 0.0000 21869.1122 -27149.7096 309.0912 -49018.8218 -27015.8663 310.0729 -457.9323 -415.2024 311785.1974 11.2705 11.8345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 479.195 LDB: ============== END OF LOAD BALANCING =============== 479.195 LDB: =============== DONE WITH MIGRATION ================ 479.196 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 479.535 LDB: Largest compute 140 load 0.038298 is 12.8% of average load 0.298379 LDB: Average compute 0.010212 is 3.4% of average load 0.298379 LDB: TIME 479.538 LOAD: AVG 0.298379 MAX 0.327814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.39 MB LDB: TIME 479.54 LOAD: AVG 0.298379 MAX 0.327814 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3766.39 MB LDB: TIME 479.545 LOAD: AVG 0.298379 MAX 0.314632 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3766.39 MB LDB: ============== END OF LOAD BALANCING =============== 479.548 LDB: =============== DONE WITH MIGRATION ================ 479.55 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 56500 WRITING COORDINATES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 56500 TO 310 KELVIN. PRESSURE: 56500 -469.126 28.0188 -50.4215 28.0188 -335.007 467.607 -50.4215 467.607 -64.3511 GPRESSURE: 56500 -437.934 103.553 3.24724 11.2005 -367.659 473.267 -18.2348 359.753 15.0692 PRESSAVG: 56500 21.2289 -64.7755 -91.4572 -64.7755 23.2755 -5.90845 -91.4572 -5.90845 -1.87898 GPRESSAVG: 56500 22.1463 -64.1205 -93.2803 -61.4823 20.2217 -5.35256 -91.1002 -6.95805 -1.66446 TIMING: 56500 CPU: 480.819, 0.00846011/step Wall: 480.819, 0.00846011/step, 0.102226 hours remaining, 3766.390625 MB of memory in use. ENERGY: 56500 1888.1070 10403.3172 6893.5992 102.5202 -67820.7953 -737.6924 0.0000 0.0000 21879.7124 -27391.2318 309.2410 -49270.9442 -27216.8056 310.3003 -289.4949 -263.5080 311081.2402 14.2085 13.5678 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 -281.195 202.071 -755.586 202.071 -671.054 -5.06052 -755.586 -5.06052 -320.038 GPRESSURE: 57000 -240.466 298.795 -702.26 343.98 -599.842 -135.266 -492.878 -98.9232 -331.466 PRESSAVG: 57000 10.5149 -53.3048 -32.5669 -53.3048 -56.9799 37.7297 -32.5669 37.7297 -23.6555 GPRESSAVG: 57000 9.09284 -52.2504 -33.7546 -53.2213 -57.2221 37.5401 -31.1239 36.6595 -22.6674 TIMING: 57000 CPU: 485.072, 0.00850697/step Wall: 485.072, 0.00850697/step, 0.101611 hours remaining, 3766.390625 MB of memory in use. ENERGY: 57000 1943.7347 10386.7140 6910.4010 79.1411 -67742.6402 -765.4773 0.0000 0.0000 21969.2636 -27218.8632 310.5067 -49188.1267 -27042.8797 310.1139 -424.0952 -390.5914 310062.6608 -23.3735 -23.5989 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 215.394 -138.093 26.2923 -138.093 -49.0671 -104.818 26.2923 -104.818 -143.868 GPRESSURE: 57500 273.621 67.7569 -19.7944 -64.0693 7.81528 -11.4337 149.793 -52.1194 -259.998 PRESSAVG: 57500 -45.8737 -21.2189 0.616328 -21.2189 -10.739 39.4294 0.616328 39.4294 -2.06886 GPRESSAVG: 57500 -45.4963 -22.6809 1.79994 -18.649 -12.3295 38.6575 1.04828 39.7359 -2.16105 TIMING: 57500 CPU: 489.316, 0.00848827/step Wall: 489.316, 0.00848827/step, 0.100209 hours remaining, 3766.390625 MB of memory in use. ENERGY: 57500 1904.7639 10249.5488 6847.0529 87.6290 -67649.6415 -624.9613 0.0000 0.0000 21842.6253 -27342.9828 308.7168 -49185.6081 -27253.4733 310.8124 7.4863 7.1462 310209.1390 -19.5605 -19.9956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 492.754 LDB: ============== END OF LOAD BALANCING =============== 492.754 LDB: =============== DONE WITH MIGRATION ================ 492.755 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 493.095 LDB: Largest compute 140 load 0.041085 is 13.7% of average load 0.299451 LDB: Average compute 0.010212 is 3.4% of average load 0.299451 LDB: TIME 493.098 LOAD: AVG 0.299451 MAX 0.327364 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.39 MB LDB: TIME 493.101 LOAD: AVG 0.299451 MAX 0.327364 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3766.39 MB LDB: TIME 493.103 LOAD: AVG 0.299451 MAX 0.315866 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3766.39 MB LDB: ============== END OF LOAD BALANCING =============== 493.106 LDB: =============== DONE WITH MIGRATION ================ 493.108 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 -112.27 -18.4805 -244.209 -18.4805 163.191 -571.009 -244.209 -571.009 200.589 GPRESSURE: 58000 17.8117 39.6418 -317.124 -78.2923 148.537 -666.194 -241.321 -540.875 173.394 PRESSAVG: 58000 88.3592 -65.2021 -75.505 -65.2021 -108.584 27.3197 -75.505 27.3197 12.471 GPRESSAVG: 58000 89.6503 -64.6611 -74.0689 -67.0083 -109.382 26.8529 -76.4954 27.3712 10.885 TIMING: 58000 CPU: 493.56, 0.00848766/step Wall: 493.56, 0.00848766/step, 0.0990227 hours remaining, 3766.390625 MB of memory in use. ENERGY: 58000 1858.6309 10385.8850 6907.2077 78.7473 -67542.9277 -790.9841 0.0000 0.0000 21958.4647 -27144.9761 310.3541 -49103.4408 -26955.1385 309.9936 83.8364 113.2476 310156.9819 -2.5846 -2.9488 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 755.549 -75.9192 -72.7173 -75.9192 -253.164 82.2091 -72.7173 82.2091 349.15 GPRESSURE: 58500 852.051 28.9261 -119.971 -54.0255 -263.462 207.156 -47.9055 63.2331 337.168 PRESSAVG: 58500 232.593 -55.0688 -26.1801 -55.0688 -1.89603 12.8771 -26.1801 12.8771 11.1504 GPRESSAVG: 58500 234.213 -54.2908 -26.637 -55.4854 -3.23184 11.5831 -26.2383 12.6759 11.8178 TIMING: 58500 CPU: 497.779, 0.00843843/step Wall: 497.779, 0.00843843/step, 0.0972764 hours remaining, 3766.390625 MB of memory in use. ENERGY: 58500 1838.4182 10320.7321 6860.3501 96.1072 -67669.8326 -717.3521 0.0000 0.0000 21943.8915 -27327.6856 310.1481 -49271.5771 -27218.1256 311.7363 283.8451 308.5857 308692.6379 80.6157 80.9330 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 -205.831 -89.4003 289.736 -89.4003 -634.758 148.165 289.736 148.165 -321.553 GPRESSURE: 59000 -206.794 -29.2943 170.151 95.8463 -674.836 169.113 187.498 145.036 -149.79 PRESSAVG: 59000 50.2674 -41.6556 -5.00909 -41.6556 -8.93993 0.0251678 -5.00909 0.0251678 0.124133 GPRESSAVG: 59000 48.46 -41.0414 -6.59083 -40.9887 -10.6066 -0.559413 -2.69618 0.172152 0.0205518 TIMING: 59000 CPU: 502.003, 0.00844682/step Wall: 502.003, 0.00844682/step, 0.0961999 hours remaining, 3766.390625 MB of memory in use. ENERGY: 59000 1957.0356 10407.0007 6883.7239 84.1675 -67544.4356 -847.3943 0.0000 0.0000 21864.3662 -27195.5360 309.0241 -49059.9022 -27003.0958 310.1210 -387.3809 -343.8067 310404.0676 13.8172 12.6246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 506.284 LDB: ============== END OF LOAD BALANCING =============== 506.284 LDB: =============== DONE WITH MIGRATION ================ 506.285 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 506.621 LDB: Largest compute 140 load 0.039922 is 13.4% of average load 0.298950 LDB: Average compute 0.010208 is 3.4% of average load 0.298950 LDB: TIME 506.624 LOAD: AVG 0.29895 MAX 0.321999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.39 MB LDB: TIME 506.626 LOAD: AVG 0.29895 MAX 0.321999 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3766.39 MB LDB: TIME 506.629 LOAD: AVG 0.29895 MAX 0.314887 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3766.39 MB LDB: ============== END OF LOAD BALANCING =============== 506.631 LDB: =============== DONE WITH MIGRATION ================ 506.633 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 13.6979 12.0628 -187.306 12.0628 -246.403 -96.7597 -187.306 -96.7597 390.958 GPRESSURE: 59500 -55.3058 -131.282 -277.997 61.819 -120.301 -220.43 -350.419 8.71057 411.816 PRESSAVG: 59500 -12.5558 -14.0207 -8.10048 -14.0207 14.398 11.6202 -8.10048 11.6202 4.51797 GPRESSAVG: 59500 -11.4924 -15.0033 -7.08157 -14.5759 15.9435 12.4659 -7.76896 14.1518 5.36652 TIMING: 59500 CPU: 506.232, 0.00845887/step Wall: 506.232, 0.00845887/step, 0.0951623 hours remaining, 3766.390625 MB of memory in use. ENERGY: 59500 1892.5728 10406.4921 6928.4946 82.2924 -67878.5736 -509.3368 0.0000 0.0000 21897.0628 -27180.9958 309.4863 -49078.0585 -27048.2274 311.3017 52.7511 78.7364 310607.9069 2.1201 3.2725 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 0.608861 -541.132 -268.904 -541.132 127.05 -163.26 -268.904 -163.26 -737.251 GPRESSURE: 60000 -9.24132 -392.944 -307.051 -557.099 115.585 -215.994 -274.947 -305.464 -612.438 PRESSAVG: 60000 -54.9143 -20.0328 7.12329 -20.0328 -64.2253 -42.4066 7.12329 -42.4066 -16.1081 GPRESSAVG: 60000 -54.227 -20.1822 8.54996 -19.6985 -62.3707 -41.5849 6.16246 -44.2868 -16.6451 TIMING: 60000 CPU: 510.445, 0.0084258/step Wall: 510.445, 0.00842579/step, 0.0936199 hours remaining, 3766.390625 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 1899.3095 10238.7279 6933.9890 98.9910 -67734.5311 -686.6592 0.0000 0.0000 22039.3439 -27210.8290 311.4972 -49250.1728 -26964.6414 309.6206 -203.1972 -168.6982 311197.5925 -45.0826 -44.4143 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 463.482 194.525 15.951 194.525 -276.652 -578.976 15.951 -578.976 -121.24 GPRESSURE: 60500 354.031 333.074 91.2604 100.117 -91.6165 -516.923 -23.7227 -356.972 -69.2305 PRESSAVG: 60500 -68.2301 13.5519 56.9292 13.5519 -61.3111 -22.5997 56.9292 -22.5997 -1.13361 GPRESSAVG: 60500 -69.1106 14.9186 58.6706 14.0674 -61.0662 -23.4652 54.4733 -21.9321 -2.74569 TIMING: 60500 CPU: 514.665, 0.00843902/step Wall: 514.665, 0.00843903/step, 0.0925949 hours remaining, 3766.390625 MB of memory in use. ENERGY: 60500 1897.3274 10321.9053 6900.7201 83.5996 -67734.2130 -758.3517 0.0000 0.0000 21943.1519 -27345.8604 310.1377 -49289.0123 -27092.6664 309.2708 21.8632 64.3947 309895.0209 -43.5583 -44.3075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 519.81 LDB: ============== END OF LOAD BALANCING =============== 519.81 LDB: =============== DONE WITH MIGRATION ================ 519.811 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 520.155 LDB: Largest compute 2960 load 0.039876 is 13.4% of average load 0.298134 LDB: Average compute 0.010217 is 3.4% of average load 0.298134 LDB: TIME 520.158 LOAD: AVG 0.298134 MAX 0.331939 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.39 MB LDB: TIME 520.16 LOAD: AVG 0.298134 MAX 0.331939 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3766.39 MB LDB: TIME 520.162 LOAD: AVG 0.298134 MAX 0.314288 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3766.39 MB LDB: ============== END OF LOAD BALANCING =============== 520.165 LDB: =============== DONE WITH MIGRATION ================ 520.167 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 -55.8489 -242.914 146.146 -242.914 -241.515 64.276 146.146 64.276 -754.278 GPRESSURE: 61000 -85.6031 -276.709 70.0403 -287.291 -242.756 -166.866 49.426 53.4197 -729.211 PRESSAVG: 61000 -72.3921 59.7331 38.5376 59.7331 74.4949 57.7668 38.5376 57.7668 14.1459 GPRESSAVG: 61000 -71.6618 57.9136 39.1281 60.2617 74.331 58.2212 36.4283 55.6735 16.0727 TIMING: 61000 CPU: 518.939, 0.00854841/step Wall: 518.939, 0.00854841/step, 0.0926078 hours remaining, 3766.390625 MB of memory in use. ENERGY: 61000 1852.1087 10333.9275 6945.7769 82.5368 -67950.4658 -525.6965 0.0000 0.0000 21825.5340 -27436.2785 308.4753 -49261.8124 -27335.2721 310.6457 -350.5474 -352.5235 311396.9208 5.4162 6.2473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE AT STEP 61500 WRITING COORDINATES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 61500 TO 310 KELVIN. PRESSURE: 61500 81.5673 -55.8958 7.8513 -55.8958 -23.2929 161.499 7.8513 161.499 25.628 GPRESSURE: 61500 124.461 -89.9875 -35.8082 -132.802 5.63016 147.13 -137.151 78.5707 47.5906 PRESSAVG: 61500 -23.8733 15.411 18.2654 15.411 81.3751 -13.039 18.2654 -13.039 -7.0585 GPRESSAVG: 61500 -21.5341 15.9888 17.5724 14.7009 81.5694 -11.6841 16.9621 -14.8301 -7.59308 TIMING: 61500 CPU: 523.16, 0.00844261/step Wall: 523.16, 0.00844262/step, 0.0902891 hours remaining, 3766.390625 MB of memory in use. ENERGY: 61500 1853.7474 10363.1298 6878.2091 96.6967 -67962.1471 -486.1189 0.0000 0.0000 21912.2923 -27344.1906 309.7015 -49256.4830 -27162.5865 309.8529 27.9675 59.2273 310866.3631 16.8144 17.4807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61500 WRITING COORDINATES TO DCD FILE AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 62000 TO 310 KELVIN. PRESSURE: 62000 143.431 -234.406 130.249 -234.406 440.928 -31.0095 130.249 -31.0095 -610.222 GPRESSURE: 62000 135.64 -16.6983 39.9235 -246.025 246.435 53.2831 278.564 71.4854 -338.394 PRESSAVG: 62000 -152.563 15.3255 -20.5321 15.3255 -7.02666 35.4768 -20.5321 35.4768 -21.1672 GPRESSAVG: 62000 -152.279 17.6888 -21.7582 15.8668 -8.24224 36.8085 -21.4083 34.6111 -20.2612 TIMING: 62000 CPU: 527.36, 0.00839958/step Wall: 527.36, 0.00839958/step, 0.0886622 hours remaining, 3766.390625 MB of memory in use. ENERGY: 62000 1883.2969 10227.2782 6934.1364 82.6540 -67604.2689 -681.9241 0.0000 0.0000 21672.2623 -27486.5652 306.3090 -49158.8274 -27351.1323 309.4374 -8.6208 14.5602 311505.6222 -60.2522 -60.2610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE AT STEP 62500 WRITING COORDINATES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 62500 TO 310 KELVIN. PRESSURE: 62500 -490.603 -226.688 207.554 -226.688 -312.121 90.483 207.554 90.483 -457.038 GPRESSURE: 62500 -456.031 -37.9072 203.547 -186.163 -280.473 73.8176 231.739 34.7071 -412.933 PRESSAVG: 62500 -156.246 -56.3975 6.70809 -56.3975 -60.2042 34.8915 6.70809 34.8915 3.77235 GPRESSAVG: 62500 -154.735 -56.6843 8.76624 -57.2111 -59.919 35.6859 6.48295 34.3114 2.99934 TIMING: 62500 CPU: 531.535, 0.00835078/step Wall: 531.535, 0.00835078/step, 0.0869873 hours remaining, 3766.390625 MB of memory in use. ENERGY: 62500 1879.0645 10306.0657 6895.2930 85.8264 -67474.8955 -662.3425 0.0000 0.0000 21999.6133 -26971.3752 310.9357 -48970.9885 -26660.4885 309.1737 -419.9203 -383.1454 311745.7442 -70.8927 -70.5517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 533.31 LDB: ============== END OF LOAD BALANCING =============== 533.31 LDB: =============== DONE WITH MIGRATION ================ 533.311 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 533.646 LDB: Largest compute 2931 load 0.039361 is 13.2% of average load 0.297612 LDB: Average compute 0.010189 is 3.4% of average load 0.297612 LDB: TIME 533.649 LOAD: AVG 0.297612 MAX 0.322942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.39 MB LDB: TIME 533.651 LOAD: AVG 0.297612 MAX 0.322942 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3766.39 MB LDB: TIME 533.654 LOAD: AVG 0.297612 MAX 0.313713 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: ============== END OF LOAD BALANCING =============== 533.657 LDB: =============== DONE WITH MIGRATION ================ 533.659 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 -108.499 -336.029 -195.365 -336.029 -344.195 264.787 -195.365 264.787 -724.805 GPRESSURE: 63000 -102.066 -336.554 -204.017 -287.372 -302.583 180.179 -261.149 370.345 -757.29 PRESSAVG: 63000 -24.6874 -24.8032 -57.1206 -24.8032 38.1453 28.088 -57.1206 28.088 3.23891 GPRESSAVG: 63000 -25.8297 -25.8649 -57.8681 -25.5226 40.4757 28.6935 -57.1569 28.952 3.24571 TIMING: 63000 CPU: 535.761, 0.00845123/step Wall: 535.761, 0.00845123/step, 0.0868599 hours remaining, 3766.390625 MB of memory in use. ENERGY: 63000 1885.2593 10385.3712 6869.6104 77.7208 -67448.3646 -825.0545 0.0000 0.0000 21947.2544 -27108.2029 310.1956 -49055.4574 -26910.9447 311.0498 -392.4998 -387.3130 312323.3388 5.5656 5.9639 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 325.201 353.032 586.867 353.032 66.3227 180.714 586.867 180.714 136.368 GPRESSURE: 63500 376.688 294.099 555.987 140.646 214.762 112.824 373.099 177.463 49.1191 PRESSAVG: 63500 56.5639 3.49325 -50.9644 3.49325 18.9535 95.8252 -50.9644 95.8252 4.40452 GPRESSAVG: 63500 57.3337 3.64212 -50.3172 4.98493 17.9231 95.4712 -52.0122 95.7487 3.35743 TIMING: 63500 CPU: 539.975, 0.00842875/step Wall: 539.975, 0.00842875/step, 0.0854581 hours remaining, 3766.390625 MB of memory in use. ENERGY: 63500 1878.5715 10303.3115 6923.3727 87.0940 -68111.7166 -343.1688 0.0000 0.0000 22022.0480 -27240.4877 311.2528 -49262.5357 -27059.8983 311.0395 175.9637 213.5229 312046.0807 26.6406 26.2047 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 299.146 272.627 212.084 272.627 -90.7923 -105.53 212.084 -105.53 -140.99 GPRESSURE: 64000 274.083 268.473 160.137 16.5485 28.434 -271.725 254.594 -26.8564 -187.707 PRESSAVG: 64000 -49.3202 8.77169 46.7645 8.77169 -25.8751 27.1269 46.7645 27.1269 0.42431 GPRESSAVG: 64000 -50.142 9.04137 49.4308 9.71505 -24.4153 27.804 45.8057 27.4164 -0.247787 TIMING: 64000 CPU: 544.226, 0.00850172/step Wall: 544.226, 0.00850172/step, 0.0850172 hours remaining, 3766.390625 MB of memory in use. ENERGY: 64000 1846.1149 10339.4746 6876.1353 86.6603 -67722.8480 -701.4992 0.0000 0.0000 21924.0779 -27351.8841 309.8681 -49275.9621 -27197.1468 310.3288 22.4548 38.2701 310694.5858 -24.9236 -24.9350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 546.825 LDB: ============== END OF LOAD BALANCING =============== 546.825 LDB: =============== DONE WITH MIGRATION ================ 546.826 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 547.163 LDB: Largest compute 109 load 0.040161 is 13.5% of average load 0.298269 LDB: Average compute 0.010221 is 3.4% of average load 0.298269 LDB: TIME 547.166 LOAD: AVG 0.298269 MAX 0.324173 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.39 MB LDB: TIME 547.168 LOAD: AVG 0.298269 MAX 0.324173 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: TIME 547.171 LOAD: AVG 0.298269 MAX 0.314571 PROXIES: TOTAL 1094 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: ============== END OF LOAD BALANCING =============== 547.174 LDB: =============== DONE WITH MIGRATION ================ 547.176 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 64500 WRITING COORDINATES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 64500 TO 310 KELVIN. PRESSURE: 64500 -525.985 26.6928 87.9897 26.6928 -612.5 13.3691 87.9897 13.3691 -613.502 GPRESSURE: 64500 -471.343 70.0584 58.9047 -48.6691 -621.853 -20.7061 242.67 83.4195 -508.02 PRESSAVG: 64500 -20.5168 -27.7623 -38.6963 -27.7623 -32.4586 -33.1373 -38.6963 -33.1373 1.11835 GPRESSAVG: 64500 -19.9146 -26.5226 -39.4409 -28.1119 -33.0407 -33.9519 -39.8864 -32.6546 2.33675 TIMING: 64500 CPU: 548.447, 0.00844209/step Wall: 548.447, 0.00844209/step, 0.0832484 hours remaining, 3766.390625 MB of memory in use. ENERGY: 64500 1929.5811 10254.1632 6883.2256 77.8195 -67574.1601 -814.1523 0.0000 0.0000 21882.4797 -27361.0432 309.2801 -49243.5229 -27193.0598 309.0068 -583.9958 -533.7389 310884.8426 -17.2857 -16.8728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64500 WRITING COORDINATES TO DCD FILE AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 65000 TO 310 KELVIN. PRESSURE: 65000 -410.337 -170.528 -466.98 -170.528 -91.0623 -224.166 -466.98 -224.166 -298.444 GPRESSURE: 65000 -234.778 -124.298 -253.089 -89.0296 -87.4774 -240.976 -629.564 -186.971 -350.011 PRESSAVG: 65000 98.2282 2.48493 -23.265 2.48493 76.424 -27.3809 -23.265 -27.3809 -14.39 GPRESSAVG: 65000 99.3155 2.29627 -21.6455 4.32258 77.2874 -27.8828 -23.8608 -28.9783 -14.4223 TIMING: 65000 CPU: 552.716, 0.00853739/step Wall: 552.716, 0.00853739/step, 0.0830024 hours remaining, 3766.390625 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 1843.1818 10469.0053 6915.4285 83.5517 -67652.8356 -719.3186 0.0000 0.0000 21768.5937 -27292.3933 307.6705 -49060.9869 -27132.1996 310.2094 -266.6143 -224.0886 310520.7494 53.4207 54.0602 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 -355.73 -19.4562 226.866 -19.4562 -788.434 135.401 226.866 135.401 -34.434 GPRESSURE: 65500 -354.471 -68.5784 202.468 58.9653 -732.427 190.829 68.0599 78.7156 -120.51 PRESSAVG: 65500 -1.97541 31.2797 27.0907 31.2797 -5.99268 -4.64421 27.0907 -4.64421 -7.08918 GPRESSAVG: 65500 -2.81739 31.2388 25.5746 31.2531 -7.40318 -4.96954 25.5579 -6.09091 -8.99966 TIMING: 65500 CPU: 557.013, 0.00859453/step Wall: 557.013, 0.00859453/step, 0.0823643 hours remaining, 3766.390625 MB of memory in use. ENERGY: 65500 1957.6029 10413.4450 6834.1997 83.2689 -67698.9841 -745.8403 0.0000 0.0000 21900.5694 -27255.7387 309.5358 -49156.3081 -27180.9030 310.6203 -392.8658 -402.4694 310568.0211 -5.0191 -6.4067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 560.468 LDB: ============== END OF LOAD BALANCING =============== 560.468 LDB: =============== DONE WITH MIGRATION ================ 560.469 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 560.813 LDB: Largest compute 109 load 0.040468 is 13.5% of average load 0.299190 LDB: Average compute 0.010280 is 3.4% of average load 0.299190 LDB: TIME 560.816 LOAD: AVG 0.29919 MAX 0.332926 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.39 MB LDB: TIME 560.818 LOAD: AVG 0.29919 MAX 0.332926 PROXIES: TOTAL 1094 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: TIME 560.82 LOAD: AVG 0.29919 MAX 0.315469 PROXIES: TOTAL 1094 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: ============== END OF LOAD BALANCING =============== 560.822 LDB: =============== DONE WITH MIGRATION ================ 560.825 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 180.935 116.486 -93.3906 116.486 -171.796 149.918 -93.3906 149.918 -1068.61 GPRESSURE: 66000 100.343 176.334 -99.119 132.65 -246.472 131.722 -87.1294 -2.65308 -826.087 PRESSAVG: 66000 9.05496 -6.74079 2.79488 -6.74079 3.30951 4.65917 2.79488 4.65917 4.31624 GPRESSAVG: 66000 9.13225 -7.88584 2.62623 -6.4911 0.00889478 5.02555 1.73521 4.14678 5.58519 TIMING: 66000 CPU: 561.272, 0.0085167/step Wall: 561.272, 0.0085167/step, 0.0804355 hours remaining, 3766.390625 MB of memory in use. ENERGY: 66000 1958.0636 10306.3529 6860.8414 98.2047 -67520.8891 -730.6615 0.0000 0.0000 22140.0670 -26888.0209 312.9208 -49028.0880 -26640.2728 310.9329 -353.1583 -324.0723 310191.3753 5.5602 4.9088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE AT STEP 66500 WRITING COORDINATES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 66500 TO 310 KELVIN. PRESSURE: 66500 -469.854 -424.606 -386.391 -424.606 9.82406 -38.2761 -386.391 -38.2761 411.616 GPRESSURE: 66500 -469.279 -333.036 -299.241 -351.831 71.9366 -54.6073 -429.383 318.932 462.497 PRESSAVG: 66500 8.85843 7.78254 -2.70778 7.78254 -6.24227 49.4879 -2.70778 49.4879 0.837742 GPRESSAVG: 66500 7.84362 9.53853 -0.395213 7.00035 -4.5863 51.1684 -3.21007 50.1852 1.3343 TIMING: 66500 CPU: 565.528, 0.00851295/step Wall: 565.528, 0.00851295/step, 0.0792177 hours remaining, 3766.390625 MB of memory in use. ENERGY: 66500 1881.2231 10456.6250 6897.3210 82.2474 -67687.3043 -650.9049 0.0000 0.0000 21733.5824 -27287.2103 307.1757 -49020.7926 -27197.5908 311.9018 -16.1377 21.7182 311287.2462 1.1513 1.5305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 WRITING COORDINATES TO DCD FILE AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 67000 TO 310 KELVIN. PRESSURE: 67000 -771.333 -99.44 -166.798 -99.44 -5.7372 -186.541 -166.798 -186.541 -893.504 GPRESSURE: 67000 -751.605 71.6206 2.974 -100.673 -114.466 -39.7509 -243.322 -154.397 -704.385 PRESSAVG: 67000 36.4666 21.2651 -20.8684 21.2651 -42.6622 -21.8506 -20.8684 -21.8506 -15.413 GPRESSAVG: 67000 34.0786 20.2682 -23.9197 22.3462 -40.0679 -19.5977 -21.839 -22.2333 -14.5638 TIMING: 67000 CPU: 569.751, 0.00844485/step Wall: 569.751, 0.00844485/step, 0.0774111 hours remaining, 3766.390625 MB of memory in use. ENERGY: 67000 1929.7937 10343.5974 6876.1383 97.9138 -67625.0253 -840.2707 0.0000 0.0000 21938.9526 -27278.9002 310.0783 -49217.8528 -27081.7003 309.9047 -556.8579 -523.4855 310782.1756 -7.2029 -6.8510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 574.028 LDB: ============== END OF LOAD BALANCING =============== 574.028 LDB: =============== DONE WITH MIGRATION ================ 574.029 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 574.367 LDB: Largest compute 109 load 0.041794 is 14.0% of average load 0.298423 LDB: Average compute 0.010211 is 3.4% of average load 0.298423 LDB: TIME 574.37 LOAD: AVG 0.298423 MAX 0.326236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.39 MB LDB: TIME 574.373 LOAD: AVG 0.298423 MAX 0.326236 PROXIES: TOTAL 1094 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: TIME 574.377 LOAD: AVG 0.298423 MAX 0.314783 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: ============== END OF LOAD BALANCING =============== 574.38 LDB: =============== DONE WITH MIGRATION ================ 574.382 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 458.103 -183.053 -151.398 -183.053 396.991 273.079 -151.398 273.079 -471.093 GPRESSURE: 67500 512.743 -109.458 -33.0614 -293.669 244.478 140.529 -122.699 326.176 -311.892 PRESSAVG: 67500 45.9341 40.4247 -47.5872 40.4247 27.5075 24.1095 -47.5872 24.1095 16.2844 GPRESSAVG: 67500 44.879 39.8045 -47.3218 39.1731 28.0809 23.7825 -46.9993 24.361 16.5018 TIMING: 67500 CPU: 574.012, 0.00852258/step Wall: 574.012, 0.00852258/step, 0.07694 hours remaining, 3766.390625 MB of memory in use. ENERGY: 67500 1846.8966 10409.3274 6905.6689 84.1260 -67920.2873 -556.5121 0.0000 0.0000 21927.3703 -27303.4101 309.9146 -49230.7804 -27138.5311 310.6634 128.0005 148.4428 310816.7221 29.9087 29.8206 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 -399.311 -121.699 166.988 -121.699 -476.688 128.817 166.988 128.817 -435.888 GPRESSURE: 68000 -242.143 -190.433 126.036 -285.57 -534.249 208.414 -57.8207 204.709 -458.488 PRESSAVG: 68000 60.3287 -59.4156 -10.9987 -59.4156 -14.5714 4.36364 -10.9987 4.36364 7.69907 GPRESSAVG: 68000 59.767 -59.4264 -11.6275 -58.2573 -14.9726 7.56554 -12.7787 3.85565 7.95524 TIMING: 68000 CPU: 578.236, 0.00844837/step Wall: 578.236, 0.00844837/step, 0.0750966 hours remaining, 3766.390625 MB of memory in use. ENERGY: 68000 1853.2072 10382.6401 6922.4542 90.0991 -67901.1555 -533.5426 0.0000 0.0000 22029.6578 -27156.6397 311.3603 -49186.2975 -26945.4870 309.9186 -437.2956 -411.6268 310979.1882 17.8188 17.5832 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 -107.36 -400.095 -247.713 -400.095 186.609 166.084 -247.713 166.084 608.291 GPRESSURE: 68500 -26.7343 -370.774 -104.561 -463.349 111.56 146.626 -327.934 212.076 692.457 PRESSAVG: 68500 24.313 6.10171 -54.8285 6.10171 63.7531 40.642 -54.8285 40.642 -0.823371 GPRESSAVG: 68500 24.6491 4.08639 -52.7594 9.04047 62.9845 41.2763 -57.0733 39.0101 -0.466889 TIMING: 68500 CPU: 582.456, 0.00844016/step Wall: 582.456, 0.00844016/step, 0.0738514 hours remaining, 3766.390625 MB of memory in use. ENERGY: 68500 1850.9237 10296.5416 6946.7349 86.6033 -67978.6884 -627.5874 0.0000 0.0000 21792.3638 -27633.1085 308.0065 -49425.4723 -27539.4672 310.2828 229.1799 259.0944 309983.2957 29.0809 29.0556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 587.566 LDB: ============== END OF LOAD BALANCING =============== 587.566 LDB: =============== DONE WITH MIGRATION ================ 587.567 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 587.904 LDB: Largest compute 798 load 0.040690 is 13.6% of average load 0.299155 LDB: Average compute 0.010234 is 3.4% of average load 0.299155 LDB: TIME 587.907 LOAD: AVG 0.299155 MAX 0.328414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.39 MB LDB: TIME 587.909 LOAD: AVG 0.299155 MAX 0.328414 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: TIME 587.913 LOAD: AVG 0.299155 MAX 0.315503 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: ============== END OF LOAD BALANCING =============== 587.915 LDB: =============== DONE WITH MIGRATION ================ 587.918 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 -466.648 45.4428 49.6813 45.4428 -90.6191 -44.7847 49.6813 -44.7847 -325.14 GPRESSURE: 69000 -425.284 89.6332 131.595 -116.575 -3.71674 -65.2881 81.0002 -159.22 -416.373 PRESSAVG: 69000 79.7518 -18.6851 -18.6136 -18.6851 -13.5139 -15.1881 -18.6136 -15.1881 12.9225 GPRESSAVG: 69000 79.2453 -17.4802 -19.3591 -21.732 -12.4565 -15.9555 -19.2503 -15.5175 12.5171 TIMING: 69000 CPU: 586.68, 0.00844755/step Wall: 586.68, 0.00844755/step, 0.0727428 hours remaining, 3766.390625 MB of memory in use. ENERGY: 69000 1852.8612 10126.3820 6902.6110 76.5118 -67815.7912 -506.3828 0.0000 0.0000 22007.3059 -27356.5021 311.0444 -49363.8080 -27268.4711 308.9382 -294.1359 -281.7911 311193.6878 26.3868 26.4353 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 -24.1516 -248.46 -299.778 -248.46 136.735 -180.052 -299.778 -180.052 305.647 GPRESSURE: 69500 78.6165 -282.271 -231.692 -98.6212 130.36 -122.959 -380.899 -203.984 301.038 PRESSAVG: 69500 97.0881 -54.5335 4.20657 -54.5335 -103.171 14.868 4.20657 14.868 0.230899 GPRESSAVG: 69500 97.704 -55.6144 5.00397 -52.2778 -103.579 15.2599 5.06313 13.1572 -1.34932 TIMING: 69500 CPU: 590.94, 0.00852115/step Wall: 590.94, 0.00852115/step, 0.0721931 hours remaining, 3766.390625 MB of memory in use. ENERGY: 69500 1847.7264 10238.5440 6842.4904 80.7383 -67797.3313 -750.4557 0.0000 0.0000 22226.1552 -27312.1327 314.1375 -49538.2879 -27007.0242 309.5601 139.4099 170.0046 310610.3356 -1.9505 -2.4083 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 -154.629 50.5458 -189.567 50.5458 -311.778 -215.969 -189.567 -215.969 339.379 GPRESSURE: 70000 -59.5658 224.405 -104.526 22.8621 -238.414 -399.193 -164.705 -217.443 300.552 PRESSAVG: 70000 127.545 -9.4374 -26.5666 -9.4374 -40.6433 52.1472 -26.5666 52.1472 8.45761 GPRESSAVG: 70000 128.745 -11.2538 -25.5066 -8.98229 -39.6216 48.7576 -27.633 50.7219 7.03567 TIMING: 70000 CPU: 595.237, 0.00859387/step Wall: 595.237, 0.00859387/step, 0.0716155 hours remaining, 3766.390625 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 1896.5490 10257.1685 6869.0516 80.6188 -67738.9950 -703.3648 0.0000 0.0000 22036.0215 -27302.9504 311.4503 -49338.9719 -27150.5731 310.2028 -42.3425 0.8572 311268.6910 31.7863 32.0532 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 -12.5181 213.907 97.6943 213.907 -195.143 164.736 97.6943 164.736 -470.718 GPRESSURE: 70500 39.4361 208.868 142.604 145.579 -111.739 136.824 -63.1686 181.945 -558.255 PRESSAVG: 70500 -14.1125 -37.2728 6.60091 -37.2728 -59.0826 31.1888 6.60091 31.1888 -3.72656 GPRESSAVG: 70500 -15.7565 -35.3903 5.68141 -37.523 -59.402 32.3779 7.59369 32.2648 -3.62076 TIMING: 70500 CPU: 599.52, 0.00856501/step Wall: 599.52, 0.00856501/step, 0.0701855 hours remaining, 3766.390625 MB of memory in use. ENERGY: 70500 1861.6268 10377.0026 6932.2755 81.9563 -67690.2888 -741.1541 0.0000 0.0000 21951.6129 -27226.9689 310.2572 -49178.5818 -27020.2365 310.2707 -226.1263 -210.1858 310136.6713 -25.6405 -26.2597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 601.277 LDB: ============== END OF LOAD BALANCING =============== 601.278 LDB: =============== DONE WITH MIGRATION ================ 601.278 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 601.617 LDB: Largest compute 140 load 0.041826 is 14.0% of average load 0.298106 LDB: Average compute 0.010234 is 3.4% of average load 0.298106 LDB: TIME 601.62 LOAD: AVG 0.298106 MAX 0.325703 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.39 MB LDB: TIME 601.622 LOAD: AVG 0.298106 MAX 0.325703 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: TIME 601.626 LOAD: AVG 0.298106 MAX 0.314351 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: ============== END OF LOAD BALANCING =============== 601.629 LDB: =============== DONE WITH MIGRATION ================ 601.631 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 71000 WRITING COORDINATES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 71000 TO 310 KELVIN. PRESSURE: 71000 18.2888 214.481 -54.7537 214.481 -265.082 -9.19785 -54.7537 -9.19785 262.465 GPRESSURE: 71000 188.879 244.298 -116.065 132.977 -280.161 24.9503 -89.0467 129.993 217.884 PRESSAVG: 71000 -40.7154 -25.0312 -52.684 -25.0312 -43.6993 1.6535 -52.684 1.6535 -8.19608 GPRESSAVG: 71000 -41.3093 -25.0241 -52.6477 -25.7881 -42.7724 -0.306134 -54.1548 0.924157 -7.99003 TIMING: 71000 CPU: 603.81, 0.00858083/step Wall: 603.81, 0.00858082/step, 0.0691233 hours remaining, 3766.390625 MB of memory in use. ENERGY: 71000 1849.1941 10379.7994 6888.7204 75.4118 -68072.8869 -530.5496 0.0000 0.0000 22208.8992 -27201.4117 313.8936 -49410.3109 -26910.6355 310.7507 5.2238 42.2006 309595.7873 -30.8703 -30.6906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE AT STEP 71500 WRITING COORDINATES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 71500 TO 310 KELVIN. PRESSURE: 71500 -366.423 -234.804 -12.4778 -234.804 -34.7601 -140.748 -12.4778 -140.748 -125.397 GPRESSURE: 71500 -312.558 -164.917 21.4368 -155.85 25.833 -73.3388 -119.261 -32.9572 -176.756 PRESSAVG: 71500 17.0113 -52.2966 46.5074 -52.2966 -51.7786 48.9144 46.5074 48.9144 -2.98197 GPRESSAVG: 71500 15.7745 -52.7426 46.0095 -53.1983 -51.2499 49.5726 45.4442 48.4846 -2.41557 TIMING: 71500 CPU: 608.076, 0.00853215/step Wall: 608.076, 0.00853216/step, 0.0675462 hours remaining, 3766.390625 MB of memory in use. ENERGY: 71500 1897.4062 10416.7886 6908.3670 82.0349 -67926.2766 -567.6658 0.0000 0.0000 21983.2587 -27206.0870 310.7045 -49189.3457 -27064.9097 310.8846 -175.5267 -154.4937 311256.7282 -12.5831 -12.6303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 WRITING COORDINATES TO DCD FILE AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 72000 TO 310 KELVIN. PRESSURE: 72000 448.036 116.044 -251.318 116.044 -157.021 -40.815 -251.318 -40.815 -118.848 GPRESSURE: 72000 346.944 163.31 -201.454 97.9098 -29.8325 72.6491 -132.447 -115.788 -105.541 PRESSAVG: 72000 -69.8002 1.83104 44.1162 1.83104 16.6205 77.7362 44.1162 77.7362 -2.36823 GPRESSAVG: 72000 -69.579 2.21475 44.3019 0.956188 16.9441 77.8217 43.8577 78.6691 -2.63645 TIMING: 72000 CPU: 612.328, 0.00850347/step Wall: 612.328, 0.00850347/step, 0.0661381 hours remaining, 3766.390625 MB of memory in use. ENERGY: 72000 1896.6716 10566.1233 6918.7499 76.3978 -68024.2932 -513.7025 0.0000 0.0000 21969.1540 -27110.8991 310.5052 -49080.0530 -26997.1043 312.1404 57.3889 70.5235 311354.2812 -18.5160 -18.4238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 614.95 LDB: ============== END OF LOAD BALANCING =============== 614.95 LDB: =============== DONE WITH MIGRATION ================ 614.951 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 615.292 LDB: Largest compute 140 load 0.039444 is 13.2% of average load 0.298117 LDB: Average compute 0.010225 is 3.4% of average load 0.298117 LDB: TIME 615.295 LOAD: AVG 0.298117 MAX 0.328964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.39 MB LDB: TIME 615.297 LOAD: AVG 0.298117 MAX 0.328964 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: TIME 615.302 LOAD: AVG 0.298117 MAX 0.314068 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: ============== END OF LOAD BALANCING =============== 615.305 LDB: =============== DONE WITH MIGRATION ================ 615.307 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 72500 WRITING COORDINATES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 72500 TO 310 KELVIN. PRESSURE: 72500 -72.5126 21.0231 20.0802 21.0231 60.5799 594.871 20.0802 594.871 334.756 GPRESSURE: 72500 -200.331 -101.035 -60.9592 108.514 234.071 406.326 93.0754 659.588 408.744 PRESSAVG: 72500 10.2033 -19.4653 56.0436 -19.4653 -13.8173 63.4956 56.0436 63.4956 10.5061 GPRESSAVG: 72500 9.7595 -22.2146 54.2663 -19.8571 -12.5793 64.3147 58.3969 62.3077 10.5226 TIMING: 72500 CPU: 616.66, 0.00866363/step Wall: 616.66, 0.00866363/step, 0.0661805 hours remaining, 3766.390625 MB of memory in use. ENERGY: 72500 1855.7750 10487.3548 6910.8898 87.2037 -67830.2947 -613.7310 0.0000 0.0000 21815.1328 -27287.6697 308.3283 -49102.8025 -27160.0220 311.1009 107.6076 147.4946 310694.7279 2.2974 2.5676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING COORDINATES TO DCD FILE AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73000 TO 310 KELVIN. PRESSURE: 73000 38.9767 -210.286 -102.853 -210.286 -109.162 -178.327 -102.853 -178.327 -253.566 GPRESSURE: 73000 118.349 -342.061 -56.0311 -360.159 -7.67555 -24.9885 -96.0555 -266.477 -369.166 PRESSAVG: 73000 -11.2692 -37.0804 92.2374 -37.0804 -34.6771 84.3065 92.2374 84.3065 12.6785 GPRESSAVG: 73000 -14.1165 -38.4912 91.9716 -38.3016 -33.9563 86.4716 90.5168 83.9155 12.371 TIMING: 73000 CPU: 620.905, 0.008491/step Wall: 620.905, 0.008491/step, 0.0636825 hours remaining, 3766.390625 MB of memory in use. ENERGY: 73000 1845.3970 10340.8337 6882.5257 90.9504 -67521.5862 -754.1433 0.0000 0.0000 22171.1933 -26944.8293 313.3607 -49116.0226 -26680.8254 310.9352 -107.9171 -86.1644 311379.9283 -11.0893 -11.9006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE AT STEP 73500 WRITING COORDINATES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73500 TO 310 KELVIN. PRESSURE: 73500 -132.312 -470.964 -140.47 -470.964 446.726 429.91 -140.47 429.91 232.393 GPRESSURE: 73500 -180.208 -417.081 -119.693 -390.776 408.996 445.95 -228.728 360.352 387.834 PRESSAVG: 73500 46.4502 -84.9244 58.454 -84.9244 1.07157 14.7833 58.454 14.7833 6.64069 GPRESSAVG: 73500 47.8842 -82.642 56.9545 -84.937 -0.23256 14.4556 59.3367 16.3744 6.46103 TIMING: 73500 CPU: 625.128, 0.00844584/step Wall: 625.128, 0.00844584/step, 0.0621708 hours remaining, 3766.390625 MB of memory in use. ENERGY: 73500 1819.9265 10351.6714 6971.7710 93.1967 -67600.1130 -654.4220 0.0000 0.0000 21958.6362 -27059.3332 310.3565 -49017.9694 -26893.1768 311.8344 182.2690 205.5405 311891.0629 18.0542 18.0376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 628.572 LDB: ============== END OF LOAD BALANCING =============== 628.572 LDB: =============== DONE WITH MIGRATION ================ 628.573 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 628.913 LDB: Largest compute 140 load 0.045311 is 15.3% of average load 0.296991 LDB: Average compute 0.010163 is 3.4% of average load 0.296991 LDB: TIME 628.916 LOAD: AVG 0.296991 MAX 0.319395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.39 MB LDB: TIME 628.918 LOAD: AVG 0.296991 MAX 0.319395 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: TIME 628.921 LOAD: AVG 0.296991 MAX 0.313272 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: ============== END OF LOAD BALANCING =============== 628.923 LDB: =============== DONE WITH MIGRATION ================ 628.925 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 -212.228 -361.266 515.526 -361.266 -846.862 295.036 515.526 295.036 -299.584 GPRESSURE: 74000 -286.691 -152.645 567.682 -224.336 -650.436 369.264 224.207 299.209 -313.271 PRESSAVG: 74000 -43.4799 -35.9897 64.7112 -35.9897 -32.3566 98.962 64.7112 98.962 -9.96656 GPRESSAVG: 74000 -43.714 -37.7372 64.2521 -37.1465 -33.7165 99.5523 65.1174 97.1891 -10.5709 TIMING: 74000 CPU: 629.373, 0.00848996/step Wall: 629.373, 0.00848996/step, 0.0613164 hours remaining, 3766.390625 MB of memory in use. ENERGY: 74000 1894.8166 10319.1727 6863.9848 70.6139 -67628.1872 -603.6957 0.0000 0.0000 21951.6728 -27131.6221 310.2581 -49083.2949 -26938.1775 310.9545 -452.8915 -416.7993 312123.6104 -28.6010 -29.3338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE AT STEP 74500 WRITING COORDINATES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 74500 TO 310 KELVIN. PRESSURE: 74500 124.71 -49.7585 -89.2794 -49.7585 -224.866 78.3135 -89.2794 78.3135 898.776 GPRESSURE: 74500 195.533 -190.387 -160.975 -13.499 -157.008 125.65 -50.4121 42.9618 735.513 PRESSAVG: 74500 -85.6148 -28.3431 60.2936 -28.3431 -50.0293 72.9576 60.2936 72.9576 -12.0585 GPRESSAVG: 74500 -85.706 -29.3333 58.9245 -26.9569 -49.8911 75.051 58.5902 73.5312 -12.5611 TIMING: 74500 CPU: 633.616, 0.00848606/step Wall: 633.616, 0.00848606/step, 0.0601096 hours remaining, 3766.390625 MB of memory in use. ENERGY: 74500 1916.4781 10347.8660 6870.7151 81.0915 -67800.5700 -703.2198 0.0000 0.0000 21957.5044 -27330.1348 310.3405 -49287.6391 -27200.5444 309.7564 266.2066 258.0131 310795.3562 -49.2342 -49.3861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 WRITING COORDINATES TO DCD FILE AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 75000 TO 310 KELVIN. PRESSURE: 75000 -530.7 -661.725 105.365 -661.725 -124.915 193.683 105.365 193.683 -803.129 GPRESSURE: 75000 -589.304 -573.564 82.1709 -595.265 -113.394 267.299 29.3697 85.7144 -786.338 PRESSAVG: 75000 24.3912 -52.2288 95.4005 -52.2288 15.0539 40.9781 95.4005 40.9781 11.7657 GPRESSAVG: 75000 23.1633 -53.0246 96.2675 -51.5063 13.9042 39.1312 95.5797 40.7896 11.2194 TIMING: 75000 CPU: 637.891, 0.00854884/step Wall: 637.891, 0.00854884/step, 0.059367 hours remaining, 3766.390625 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 1891.5415 10412.5011 6878.5619 89.5753 -67729.6747 -679.6521 0.0000 0.0000 21787.3101 -27349.8368 307.9350 -49137.1469 -27285.2167 310.5461 -486.2480 -496.3455 311100.5242 17.0703 16.0956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 642.265 LDB: ============== END OF LOAD BALANCING =============== 642.266 LDB: =============== DONE WITH MIGRATION ================ 642.267 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 642.607 LDB: Largest compute 140 load 0.042414 is 14.2% of average load 0.298214 LDB: Average compute 0.010220 is 3.4% of average load 0.298214 LDB: TIME 642.61 LOAD: AVG 0.298214 MAX 0.322268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.39 MB LDB: TIME 642.613 LOAD: AVG 0.298214 MAX 0.322268 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: TIME 642.617 LOAD: AVG 0.298214 MAX 0.314499 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: ============== END OF LOAD BALANCING =============== 642.619 LDB: =============== DONE WITH MIGRATION ================ 642.622 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 75500 WRITING COORDINATES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 75500 TO 310 KELVIN. PRESSURE: 75500 -258.09 -587.096 -58.6175 -587.096 -438.155 139.109 -58.6175 139.109 -1116.36 GPRESSURE: 75500 -181.121 -617.908 0.556095 -570.809 -402.156 -137.565 59.5776 213.433 -1140.17 PRESSAVG: 75500 -45.2679 -62.4263 65.7182 -62.4263 -113.89 49.5123 65.7182 49.5123 1.54224 GPRESSAVG: 75500 -43.4603 -62.4627 67.7825 -66.6882 -114.268 49.3756 66.4889 50.6227 1.34063 TIMING: 75500 CPU: 642.221, 0.00865986/step Wall: 642.221, 0.00865986/step, 0.0589351 hours remaining, 3766.390625 MB of memory in use. ENERGY: 75500 1930.0959 10360.6583 6876.0570 84.1592 -67542.4458 -822.4441 0.0000 0.0000 21874.7133 -27239.2063 309.1704 -49113.9195 -27088.1576 310.3172 -604.2002 -574.4830 312057.7305 -52.5384 -52.1291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75500 WRITING COORDINATES TO DCD FILE AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 76000 TO 310 KELVIN. PRESSURE: 76000 53.497 -131.422 -197.73 -131.422 -18.1055 154.919 -197.73 154.919 -202.848 GPRESSURE: 76000 101.956 -242.982 -103.097 -79.6398 -11.1849 -117.009 -308.983 219.918 -123.733 PRESSAVG: 76000 46.0462 5.40575 53.9827 5.40575 59.5328 -27.5083 53.9827 -27.5083 -1.06859 GPRESSAVG: 76000 45.4251 6.38378 56.0586 5.17296 58.3041 -25.1823 54.5164 -28.5509 -0.920076 TIMING: 76000 CPU: 646.435, 0.00842951/step Wall: 646.435, 0.00842951/step, 0.0561968 hours remaining, 3766.390625 MB of memory in use. ENERGY: 76000 1817.7365 10334.6262 6907.0502 65.8906 -67932.2752 -418.0623 0.0000 0.0000 21951.7457 -27273.2884 310.2591 -49225.0341 -27069.1255 310.9961 -55.8189 -10.9874 310311.2090 34.8368 34.2697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE AT STEP 76500 WRITING COORDINATES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 76500 TO 310 KELVIN. PRESSURE: 76500 166 -3.99954 174.557 -3.99954 -102.515 83.9386 174.557 83.9386 -397.704 GPRESSURE: 76500 246.193 89.4865 -21.6171 -79.4426 -33.1083 1.48845 230.816 30.0247 -474.513 PRESSAVG: 76500 76.4471 -1.2747 96.9642 -1.2747 28.5781 -31.5591 96.9642 -31.5591 9.24987 GPRESSAVG: 76500 74.961 -0.280202 96.3817 -0.750881 28.0181 -32.3254 98.1551 -31.5596 8.47969 TIMING: 76500 CPU: 650.676, 0.00848147/step Wall: 650.676, 0.00848147/step, 0.0553651 hours remaining, 3766.390625 MB of memory in use. ENERGY: 76500 1873.9651 10435.0379 6859.0079 86.9191 -67899.7065 -554.6547 0.0000 0.0000 21828.2041 -27371.2272 308.5130 -49199.4313 -27218.2728 309.3825 -111.4062 -87.1429 311171.0040 38.0917 37.1529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 655.846 LDB: ============== END OF LOAD BALANCING =============== 655.846 LDB: =============== DONE WITH MIGRATION ================ 655.847 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 656.188 LDB: Largest compute 732 load 0.039559 is 13.2% of average load 0.298823 LDB: Average compute 0.010225 is 3.4% of average load 0.298823 LDB: TIME 656.191 LOAD: AVG 0.298823 MAX 0.325111 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.39 MB LDB: TIME 656.194 LOAD: AVG 0.298823 MAX 0.325111 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: TIME 656.198 LOAD: AVG 0.298823 MAX 0.315186 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: ============== END OF LOAD BALANCING =============== 656.2 LDB: =============== DONE WITH MIGRATION ================ 656.202 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 -306.199 465.818 -257.589 465.818 -750.378 -218.704 -257.589 -218.704 -182.741 GPRESSURE: 77000 -273.178 401.718 -96.5376 348.173 -576.64 -275.056 4.65523 -154.82 -150.565 PRESSAVG: 77000 68.7942 -36.1297 50.5262 -36.1297 -23.0007 -23.3937 50.5262 -23.3937 -13.691 GPRESSAVG: 77000 67.5603 -36.7439 48.7388 -35.1803 -22.9849 -23.0505 50.3149 -24.4905 -12.8366 TIMING: 77000 CPU: 654.969, 0.00858469/step Wall: 654.969, 0.00858469/step, 0.0548466 hours remaining, 3766.390625 MB of memory in use. ENERGY: 77000 1807.6592 10288.6419 6897.0328 79.4992 -67506.4928 -763.6017 0.0000 0.0000 21891.3205 -27305.9410 309.4051 -49197.2615 -27091.1320 308.5635 -413.1060 -333.4612 309941.3671 10.7008 10.5796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE AT STEP 77500 WRITING COORDINATES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 77500 TO 310 KELVIN. PRESSURE: 77500 492.524 -727.543 -142.686 -727.543 189.836 96.7579 -142.686 96.7579 31.035 GPRESSURE: 77500 555.048 -741.43 -216.956 -746.427 55.3874 -34.1055 -10.701 42.3858 189.638 PRESSAVG: 77500 -53.2883 -86.3616 84.7635 -86.3616 -96.9679 51.3449 84.7635 51.3449 -8.12437 GPRESSAVG: 77500 -52.5235 -87.2754 86.2579 -85.2787 -99.0742 51.4296 81.9165 51.4176 -6.70125 TIMING: 77500 CPU: 659.192, 0.00844778/step Wall: 659.192, 0.00844778/step, 0.0527986 hours remaining, 3766.390625 MB of memory in use. ENERGY: 77500 1799.7063 10482.1187 6838.7755 87.6489 -67587.0776 -738.5726 0.0000 0.0000 21873.0154 -27244.3855 309.1464 -49117.4009 -27011.9282 308.8028 237.7981 266.6910 311239.3896 -52.7935 -52.7663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 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 -326.405 -120.359 -313.405 -120.359 297.512 -32.3168 -313.405 -32.3168 242.775 GPRESSURE: 78000 -361.208 66.5749 -239.245 -18.0254 371.063 -28.9261 -257.671 -159.033 254.468 PRESSAVG: 78000 54.792 -64.4543 43.4861 -64.4543 7.78824 34.9032 43.4861 34.9032 8.01197 GPRESSAVG: 78000 56.425 -65.8574 42.3802 -64.0215 5.67049 36.2522 43.2388 34.7216 8.7485 TIMING: 78000 CPU: 663.445, 0.00850585/step Wall: 663.445, 0.00850585/step, 0.0519802 hours remaining, 3766.390625 MB of memory in use. ENERGY: 78000 1841.6848 10404.4688 6860.2347 94.3154 -67924.0481 -569.7186 0.0000 0.0000 21995.2678 -27297.7952 310.8743 -49293.0630 -27010.4172 309.7113 71.2940 88.1076 310603.8610 23.5307 23.6147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE AT STEP 78500 WRITING COORDINATES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 442.363 42.9335 201.484 42.9335 419.743 174.374 201.484 174.374 388.475 GPRESSURE: 78500 363.767 -69.3797 206.944 127.556 427.57 110.166 185.76 266.072 566.441 PRESSAVG: 78500 45.4475 -38.5521 48.4075 -38.5521 -100.455 8.20478 48.4075 8.20478 -1.20277 GPRESSAVG: 78500 45.9408 -40.2431 49.1304 -37.9158 -100.602 8.65805 48.8864 9.21083 0.743869 TIMING: 78500 CPU: 667.664, 0.00843729/step Wall: 667.664, 0.00843729/step, 0.0503893 hours remaining, 3766.390625 MB of memory in use. ENERGY: 78500 1861.2756 10372.5434 6806.2511 83.0725 -67709.6611 -665.9284 0.0000 0.0000 21854.2999 -27398.1470 308.8819 -49252.4469 -27266.7800 309.5363 416.8602 452.5925 310730.1998 -18.7369 -17.9726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 669.42 LDB: ============== END OF LOAD BALANCING =============== 669.42 LDB: =============== DONE WITH MIGRATION ================ 669.421 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 669.758 LDB: Largest compute 151 load 0.038438 is 12.9% of average load 0.297238 LDB: Average compute 0.010195 is 3.4% of average load 0.297238 LDB: TIME 669.762 LOAD: AVG 0.297238 MAX 0.326135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.39 MB LDB: TIME 669.764 LOAD: AVG 0.297238 MAX 0.326135 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: TIME 669.769 LOAD: AVG 0.297238 MAX 0.313511 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: ============== END OF LOAD BALANCING =============== 669.771 LDB: =============== DONE WITH MIGRATION ================ 669.774 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 99.6273 -262.133 203.593 -262.133 -3.27636 274.282 203.593 274.282 459.953 GPRESSURE: 79000 124.402 -333.312 182.081 -231.133 -27.7692 350.698 250.837 175.957 562.08 PRESSAVG: 79000 48.5872 -63.8405 49.7486 -63.8405 10.0089 29.9976 49.7486 29.9976 1.13948 GPRESSAVG: 79000 47.3081 -63.2468 50.9702 -63.6481 10.1939 29.9286 50.2591 30.6329 1.12262 TIMING: 79000 CPU: 671.904, 0.00847913/step Wall: 671.904, 0.00847913/step, 0.0494616 hours remaining, 3766.390625 MB of memory in use. ENERGY: 79000 1815.7483 10308.3773 6841.1489 95.0818 -67826.3066 -487.8138 0.0000 0.0000 22081.3489 -27172.4151 312.0909 -49253.7641 -26974.0742 310.5595 185.4347 219.5708 309920.6753 19.9119 19.5415 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 REASSIGNING VELOCITIES AT STEP 79500 TO 310 KELVIN. PRESSURE: 79500 61.7825 5.79762 493.923 5.79762 -40.3026 126.977 493.923 126.977 -35.1423 GPRESSURE: 79500 144.03 -105.915 576.848 -169.134 -148.901 155.534 380.449 146.308 -72.5968 PRESSAVG: 79500 -35.9497 28.7443 73.1583 28.7443 -35.137 98.7466 73.1583 98.7466 -4.74304 GPRESSAVG: 79500 -35.7534 27.9811 73.8426 29.9864 -36.3011 98.3573 74.0003 102.361 -4.24954 TIMING: 79500 CPU: 676.226, 0.00864566/step Wall: 676.226, 0.00864566/step, 0.0492323 hours remaining, 3766.390625 MB of memory in use. ENERGY: 79500 1902.7773 10331.2278 6843.8930 77.5065 -67465.9683 -740.5518 0.0000 0.0000 21785.7051 -27265.4102 307.9124 -49051.1153 -27134.6728 310.1856 -4.5541 -25.8229 311368.1526 -25.2766 -25.4347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 WRITING VELOCITIES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART VELOCITIES 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 196.583 -171.542 -88.8746 -171.542 -434.406 -299.321 -88.8746 -299.321 507.972 GPRESSURE: 80000 300.091 -153.607 138.931 -40.398 -438.1 -291.467 152.263 -263.292 495.916 PRESSAVG: 80000 20.0432 -17.9269 103.771 -17.9269 -38.7287 17.0984 103.771 17.0984 1.74474 GPRESSAVG: 80000 20.9503 -18.651 105.601 -16.787 -39.0196 15.9999 104.056 16.2478 0.678899 TIMING: 80000 CPU: 680.488, 0.00852241/step Wall: 680.488, 0.00852241/step, 0.0473467 hours remaining, 3766.390625 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 1881.6370 10353.2590 6854.9435 85.1097 -67676.1542 -783.3104 0.0000 0.0000 22066.0593 -27218.4561 311.8748 -49284.5154 -26981.7801 309.4761 90.0494 119.3026 310504.9110 -5.6469 -5.7968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 683.083 LDB: ============== END OF LOAD BALANCING =============== 683.084 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 683.086 LDB: ============= START OF LOAD BALANCING ============== 683.423 LDB: Largest compute 109 load 0.040196 is 13.5% of average load 0.298001 LDB: Average compute 0.010191 is 3.4% of average load 0.298001 LDB: TIME 683.426 LOAD: AVG 0.298001 MAX 0.321139 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.39 MB LDB: TIME 683.429 LOAD: AVG 0.298001 MAX 0.321139 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: TIME 683.431 LOAD: AVG 0.298001 MAX 0.314299 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: ============== END OF LOAD BALANCING =============== 683.434 LDB: =============== DONE WITH MIGRATION ================ 683.437 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 -61.16 268.763 -146.376 268.763 -144.452 135.552 -146.376 135.552 -811.817 GPRESSURE: 80500 -57.2437 109.172 -290.154 98.2781 -139.899 139.495 -166.126 232.772 -634.143 PRESSAVG: 80500 98.2689 -23.593 -45.1515 -23.593 -46.7258 -59.1059 -45.1515 -59.1059 -3.66413 GPRESSAVG: 80500 100.783 -24.6956 -46.4749 -24.0587 -48.6515 -58.9647 -48.2526 -59.1953 -3.32077 TIMING: 80500 CPU: 684.716, 0.00845663/step Wall: 684.716, 0.00845663/step, 0.0458067 hours remaining, 3766.390625 MB of memory in use. ENERGY: 80500 1890.9082 10291.6101 6902.5432 80.6565 -67734.6408 -632.6895 0.0000 0.0000 22083.6750 -27117.9374 312.1238 -49201.6123 -26898.7037 310.2270 -339.1430 -277.0952 310667.5079 15.9597 16.2702 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 381.504 134.544 -64.083 134.544 -171.747 14.3537 -64.083 14.3537 250.173 GPRESSURE: 81000 305.577 174.653 -49.1206 16.4817 -61.6354 -36.8761 -0.040357 -52.5688 241.728 PRESSAVG: 81000 72.2902 37.7598 2.80159 37.7598 70.7443 -30.8892 2.80159 -30.8892 10.186 GPRESSAVG: 81000 72.77 35.7497 2.37664 36.6803 69.4567 -30.884 3.05523 -32.3812 11.2254 TIMING: 81000 CPU: 688.923, 0.00841458/step Wall: 688.923, 0.00841458/step, 0.0444103 hours remaining, 3766.390625 MB of memory in use. ENERGY: 81000 1803.6247 10450.2660 6934.8027 82.9191 -67632.9193 -630.2625 0.0000 0.0000 21799.5816 -27191.9875 308.1085 -48991.5691 -27086.5528 311.9273 153.3099 161.8898 311020.0760 51.0735 51.1507 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 -14.3047 -200.398 247.927 -200.398 -315.244 379.997 247.927 379.997 454.895 GPRESSURE: 81500 -157.023 -246.81 262.158 -346.054 -17.935 284.938 156.694 333.141 418.459 PRESSAVG: 81500 67.7258 16.4525 65.9222 16.4525 44.8414 -6.99919 65.9222 -6.99919 3.92124 GPRESSAVG: 81500 66.2282 18.8401 67.3466 14.8241 45.5458 -9.24403 63.8782 -6.72171 3.53842 TIMING: 81500 CPU: 693.192, 0.00853669/step Wall: 693.192, 0.00853669/step, 0.0438691 hours remaining, 3766.390625 MB of memory in use. ENERGY: 81500 1851.6760 10262.0075 6914.5237 78.8026 -67629.8027 -699.1774 0.0000 0.0000 22045.1913 -27176.7789 311.5799 -49221.9702 -27025.9807 310.9125 41.7819 81.1668 309714.8287 38.8295 38.4375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 696.64 LDB: ============== END OF LOAD BALANCING =============== 696.64 LDB: =============== DONE WITH MIGRATION ================ 696.641 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 696.98 LDB: Largest compute 908 load 0.038443 is 12.9% of average load 0.298097 LDB: Average compute 0.010223 is 3.4% of average load 0.298097 LDB: TIME 696.983 LOAD: AVG 0.298097 MAX 0.327039 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.39 MB LDB: TIME 696.985 LOAD: AVG 0.298097 MAX 0.327039 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: TIME 696.989 LOAD: AVG 0.298097 MAX 0.314459 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.39 MB LDB: ============== END OF LOAD BALANCING =============== 696.991 LDB: =============== DONE WITH MIGRATION ================ 696.993 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 -49.2966 185.886 269.206 185.886 -517.732 282.163 269.206 282.163 305.936 GPRESSURE: 82000 -124.25 262.687 257.606 111.603 -460.477 322.956 110.68 132.664 348.977 PRESSAVG: 82000 -53.3913 3.48721 50.0978 3.48721 -63.8537 -11.9374 50.0978 -11.9374 5.60113 GPRESSAVG: 82000 -54.9522 4.39827 52.3983 2.24025 -64.8675 -11.5691 50.5932 -9.82667 6.00327 TIMING: 82000 CPU: 697.425, 0.00846722/step Wall: 697.425, 0.00846722/step, 0.0423361 hours remaining, 3766.390625 MB of memory in use. ENERGY: 82000 1867.7656 10373.4269 6942.9472 85.6473 -67763.1663 -583.5416 0.0000 0.0000 22115.1953 -26961.7256 312.5693 -49076.9209 -26731.0056 310.5735 -87.0308 -78.5835 310691.1389 -37.2146 -37.9388 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 24.695 11.2554 59.6069 11.2554 -60.9413 109.607 59.6069 109.607 -491.856 GPRESSURE: 82500 -29.8943 150.552 138.21 -21.4182 -82.7566 191.288 106.859 83.6031 -333.544 PRESSAVG: 82500 -186.112 -88.3377 6.37012 -88.3377 -172.835 -12.6689 6.37012 -12.6689 -7.11463 GPRESSAVG: 82500 -184.824 -86.9138 5.27954 -89.288 -173.42 -13.712 7.916 -14.2994 -4.78701 TIMING: 82500 CPU: 701.633, 0.00841506/step Wall: 701.633, 0.00841506/step, 0.0409065 hours remaining, 3766.390625 MB of memory in use. ENERGY: 82500 1834.0574 10390.5664 6879.8488 91.9553 -67459.3227 -715.8842 0.0000 0.0000 21908.1242 -27070.6548 309.6426 -48978.7790 -27009.6271 311.0771 -176.0342 -148.7316 311139.5136 -122.0205 -121.0103 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 -98.7862 -168.75 -559.212 -168.75 -284.079 207.489 -559.212 207.489 404.664 GPRESSURE: 83000 -97.6463 -214.903 -443.508 -186.405 -206.126 417.327 -514.603 272.53 414.099 PRESSAVG: 83000 -38.5903 -35.9479 -4.89587 -35.9479 -86.42 35.1867 -4.89587 35.1867 -4.76575 GPRESSAVG: 83000 -38.9833 -37.2588 -4.70373 -34.7475 -89.2604 35.3777 -3.67726 32.5818 -4.50487 TIMING: 83000 CPU: 705.838, 0.00841135/step Wall: 705.838, 0.00841135/step, 0.0397203 hours remaining, 3772.390625 MB of memory in use. ENERGY: 83000 1858.3919 10406.5001 6871.0083 93.0686 -67618.6199 -599.7896 0.0000 0.0000 21835.8045 -27153.6361 308.6204 -48989.4405 -27034.9963 310.3751 7.2663 36.7756 311810.3252 -43.2587 -44.2495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 710.114 LDB: ============== END OF LOAD BALANCING =============== 710.114 LDB: =============== DONE WITH MIGRATION ================ 710.115 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 710.453 LDB: Largest compute 2918 load 0.041542 is 13.9% of average load 0.298323 LDB: Average compute 0.010217 is 3.4% of average load 0.298323 LDB: TIME 710.456 LOAD: AVG 0.298323 MAX 0.321784 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.39 MB LDB: TIME 710.458 LOAD: AVG 0.298323 MAX 0.321784 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: TIME 710.461 LOAD: AVG 0.298323 MAX 0.31436 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: ============== END OF LOAD BALANCING =============== 710.463 LDB: =============== DONE WITH MIGRATION ================ 710.465 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 1.81753 -149.563 324.258 -149.563 -155.911 243.398 324.258 243.398 693.366 GPRESSURE: 83500 74.639 -156.114 423.771 -161.068 -33.694 269.423 178.394 165.196 615.509 PRESSAVG: 83500 48.4629 -11.5575 6.58234 -11.5575 -26.838 -16.4122 6.58234 -16.4122 1.2753 GPRESSAVG: 83500 48.0285 -12.233 5.91452 -11.2426 -28.7822 -15.7306 7.90105 -15.3466 0.889425 TIMING: 83500 CPU: 710.072, 0.00846821/step Wall: 710.072, 0.00846821/step, 0.0388126 hours remaining, 3772.390625 MB of memory in use. ENERGY: 83500 1877.1411 10299.1841 6890.1132 85.0095 -67751.8888 -522.7772 0.0000 0.0000 22183.2839 -26939.9343 313.5316 -49123.2182 -26625.3636 311.0853 179.7577 218.8180 310464.5094 7.6334 6.7119 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 -503.629 -200.18 241.906 -200.18 -421.757 -182.756 241.906 -182.756 86.7517 GPRESSURE: 84000 -551.026 -136.065 243.523 47.8871 -237.599 -202.16 220.837 -50.9528 9.28759 PRESSAVG: 84000 -58.9206 27.4044 55.7244 27.4044 -41.2194 4.34553 55.7244 4.34553 -3.26353 GPRESSAVG: 84000 -58.4329 29.1914 55.3814 28.7895 -40.4972 3.07966 54.756 5.43016 -3.13397 TIMING: 84000 CPU: 714.296, 0.00844631/step Wall: 714.296, 0.00844631/step, 0.0375392 hours remaining, 3772.390625 MB of memory in use. ENERGY: 84000 1879.6125 10349.0320 6888.6853 90.8235 -67541.6184 -744.7824 0.0000 0.0000 22043.2265 -27035.0210 311.5521 -49078.2475 -26818.9572 310.6930 -279.5445 -259.7790 311863.2805 -34.4679 -34.0214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE AT STEP 84500 WRITING COORDINATES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 84500 TO 310 KELVIN. PRESSURE: 84500 -64.9999 -257.068 330.045 -257.068 -414.273 103.632 330.045 103.632 -483.251 GPRESSURE: 84500 -147.973 -293.985 347.536 -168.549 -357.005 121.484 206.632 100.239 -314.157 PRESSAVG: 84500 -75.7465 0.214765 28.4488 0.214765 -96.4188 6.91613 28.4488 6.91613 -5.8361 GPRESSAVG: 84500 -76.3538 1.9132 27.5136 -0.31521 -97.4686 8.15007 26.9156 8.04087 -5.2631 TIMING: 84500 CPU: 718.503, 0.00841395/step Wall: 718.503, 0.00841395/step, 0.0362267 hours remaining, 3772.390625 MB of memory in use. ENERGY: 84500 1872.3958 10226.5780 6875.6895 84.6311 -67626.3021 -673.9625 0.0000 0.0000 21984.8683 -27256.1019 310.7273 -49240.9702 -27026.0116 309.7501 -320.8412 -273.0448 311839.4661 -59.3338 -59.6951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 723.628 LDB: ============== END OF LOAD BALANCING =============== 723.628 LDB: =============== DONE WITH MIGRATION ================ 723.629 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 723.965 LDB: Largest compute 732 load 0.038137 is 12.9% of average load 0.296358 LDB: Average compute 0.010173 is 3.4% of average load 0.296358 LDB: TIME 723.968 LOAD: AVG 0.296358 MAX 0.327117 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.39 MB LDB: TIME 723.97 LOAD: AVG 0.296358 MAX 0.327117 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: TIME 723.974 LOAD: AVG 0.296358 MAX 0.312611 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: ============== END OF LOAD BALANCING =============== 723.976 LDB: =============== DONE WITH MIGRATION ================ 723.978 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 -351.913 46.5629 86.6319 46.5629 -328.091 94.9001 86.6319 94.9001 636.713 GPRESSURE: 85000 -371.521 -77.9627 -25.1963 -37.4711 -239.425 166.649 155.84 42.7479 593.122 PRESSAVG: 85000 -30.8024 -6.18092 17.333 -6.18092 -181.672 -2.91425 17.333 -2.91425 5.73994 GPRESSAVG: 85000 -29.9133 -4.91158 17.0984 -6.99979 -182.168 -4.14175 17.0589 -3.51494 6.84567 TIMING: 85000 CPU: 722.737, 0.008469/step Wall: 722.737, 0.008469/step, 0.0352875 hours remaining, 3772.390625 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 1871.3859 10469.1364 6909.3825 84.6356 -67932.8335 -617.2747 0.0000 0.0000 21807.9490 -27407.6187 308.2267 -49215.5677 -27270.7680 308.8619 -14.4304 -5.9411 311760.5582 -68.9116 -68.4118 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 -815.987 -67.9201 -318.077 -67.9201 -458.073 -287.146 -318.077 -287.146 -338.155 GPRESSURE: 85500 -814.622 -203.783 -86.5267 -83.1615 -426.799 -441.518 -428.387 -351.55 -379.961 PRESSAVG: 85500 -53.9642 -0.351432 -10.052 -0.351432 -93.6145 -17.4528 -10.052 -17.4528 3.37284 GPRESSAVG: 85500 -55.7086 0.225058 -8.61401 -1.92529 -92.6618 -18.3717 -8.69709 -19.0568 5.25004 TIMING: 85500 CPU: 727.396, 0.00931699/step Wall: 727.396, 0.00931699/step, 0.0375268 hours remaining, 3772.390625 MB of memory in use. ENERGY: 85500 1870.0619 10311.1756 6881.9725 86.0175 -67741.3192 -652.3531 0.0000 0.0000 21854.6176 -27389.8274 308.8863 -49244.4449 -27298.3475 310.7035 -537.4051 -540.4606 311617.0669 -48.0686 -47.7068 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 -169.661 -164.655 398.505 -164.655 3.63268 -168.013 398.505 -168.013 274.91 GPRESSURE: 86000 -136.96 -12.8615 239.889 -36.6294 49.5345 -314.266 435.16 -49.3717 266.184 PRESSAVG: 86000 -25.022 25.2867 21.0909 25.2867 -52.0586 6.66912 21.0909 6.66912 7.43693 GPRESSAVG: 86000 -23.3648 24.3606 21.742 27.2257 -55.8864 7.29423 22.7063 4.52986 8.03684 TIMING: 86000 CPU: 731.641, 0.00849089/step Wall: 731.641, 0.00849089/step, 0.0330201 hours remaining, 3772.390625 MB of memory in use. ENERGY: 86000 1819.1705 10327.9329 6867.7951 77.7357 -67689.2737 -545.2022 0.0000 0.0000 21815.2684 -27326.5734 308.3302 -49141.8418 -27212.3269 310.2311 36.2941 59.5863 311549.6977 -23.2146 -23.7381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE AT STEP 86500 WRITING COORDINATES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 86500 TO 310 KELVIN. PRESSURE: 86500 444.986 1.83774 -116.309 1.83774 -349.525 304.729 -116.309 304.729 92.569 GPRESSURE: 86500 287.69 51.8726 76.3478 -125.452 -236.743 164.094 17.9994 153.239 161.849 PRESSAVG: 86500 -89.2285 -7.8946 -46.1928 -7.8946 -97.8131 24.4369 -46.1928 24.4369 -3.77331 GPRESSAVG: 86500 -90.5393 -7.895 -44.8017 -7.88207 -98.5019 25.0524 -44.4876 22.4058 -3.91093 TIMING: 86500 CPU: 735.864, 0.0084463/step Wall: 735.864, 0.0084463/step, 0.0316736 hours remaining, 3772.390625 MB of memory in use. ENERGY: 86500 1855.7273 10296.3300 6855.0181 86.7046 -67672.2906 -650.1983 0.0000 0.0000 22158.5442 -27070.1648 313.1819 -49228.7090 -26801.4782 310.0309 62.6765 70.9318 312036.5139 -63.6050 -64.3174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 737.621 LDB: ============== END OF LOAD BALANCING =============== 737.621 LDB: =============== DONE WITH MIGRATION ================ 737.622 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 737.958 LDB: Largest compute 1744 load 0.039697 is 13.4% of average load 0.296764 LDB: Average compute 0.010199 is 3.4% of average load 0.296764 LDB: TIME 737.961 LOAD: AVG 0.296764 MAX 0.325043 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.39 MB LDB: TIME 737.963 LOAD: AVG 0.296764 MAX 0.325043 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: TIME 737.967 LOAD: AVG 0.296764 MAX 0.313024 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: ============== END OF LOAD BALANCING =============== 737.97 LDB: =============== DONE WITH MIGRATION ================ 737.972 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 -395.231 214.149 44.792 214.149 -82.8978 -270.753 44.792 -270.753 244.085 GPRESSURE: 87000 -172.266 130.235 -1.44418 278.874 -140.652 -324.181 -71.3926 -75.3421 159.466 PRESSAVG: 87000 14.3297 -28.2551 0.144023 -28.2551 -90.5716 1.34919 0.144023 1.34919 10.5741 GPRESSAVG: 87000 14.8045 -29.9363 -1.01359 -28.8425 -91.312 2.78531 -2.3918 3.27718 11.2084 TIMING: 87000 CPU: 740.095, 0.00846116/step Wall: 740.095, 0.00846116/step, 0.0305542 hours remaining, 3772.390625 MB of memory in use. ENERGY: 87000 1825.2673 10405.0841 6821.6622 76.0143 -67452.6322 -594.3663 0.0000 0.0000 21822.6214 -27096.3492 308.4341 -48918.9706 -26970.0107 311.2981 -78.0146 -51.1506 311940.2805 -21.8893 -21.7664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE AT STEP 87500 WRITING COORDINATES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 87500 TO 310 KELVIN. PRESSURE: 87500 -142.241 119.043 136.412 119.043 -91.7631 -114.358 136.412 -114.358 -41.6147 GPRESSURE: 87500 -106.814 215.706 41.1735 26.488 -36.3174 -284.012 151.038 -2.68269 -171.047 PRESSAVG: 87500 -73.1393 -1.22385 -21.5612 -1.22385 -49.1222 -45.7683 -21.5612 -45.7683 0.430948 GPRESSAVG: 87500 -73.1127 -1.09086 -21.439 -0.580008 -47.2498 -43.6147 -20.6558 -49.0884 0.902835 TIMING: 87500 CPU: 744.306, 0.00842292/step Wall: 744.306, 0.00842292/step, 0.0292463 hours remaining, 3772.390625 MB of memory in use. ENERGY: 87500 1951.0932 10401.6352 6942.1954 74.5119 -67725.5655 -612.0257 0.0000 0.0000 21975.4638 -26992.6917 310.5943 -48968.1555 -26734.4330 310.5190 -91.8731 -104.7262 312245.9293 -40.6102 -39.8199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87500 WRITING COORDINATES TO DCD FILE AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88000 TO 310 KELVIN. PRESSURE: 88000 187.359 304.589 570.297 304.589 1.41054 -349.587 570.297 -349.587 -499.259 GPRESSURE: 88000 224.187 81.6917 523.788 266.553 -10.1542 -317.293 282.181 18.0092 -443.883 PRESSAVG: 88000 -76.4179 -23.894 -25.7692 -23.894 65.5366 -6.11099 -25.7692 -6.11099 25.0844 GPRESSAVG: 88000 -76.7158 -25.8496 -24.2056 -23.8527 66.1792 -4.87115 -27.8135 -4.81695 25.7965 TIMING: 88000 CPU: 748.531, 0.00844993/step Wall: 748.531, 0.00844993/step, 0.0281664 hours remaining, 3772.390625 MB of memory in use. ENERGY: 88000 1926.1635 10275.0405 6903.2760 88.8171 -67907.1907 -374.8911 0.0000 0.0000 21758.9433 -27329.8413 307.5341 -49088.7846 -27239.5031 311.6976 -103.4964 -76.6168 311321.6846 4.7344 5.0866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 751.121 LDB: ============== END OF LOAD BALANCING =============== 751.121 LDB: =============== DONE WITH MIGRATION ================ 751.122 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 751.458 LDB: Largest compute 118 load 0.040992 is 13.8% of average load 0.297798 LDB: Average compute 0.010198 is 3.4% of average load 0.297798 LDB: TIME 751.461 LOAD: AVG 0.297798 MAX 0.321679 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.39 MB LDB: TIME 751.463 LOAD: AVG 0.297798 MAX 0.321679 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: TIME 751.466 LOAD: AVG 0.297798 MAX 0.314031 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: ============== END OF LOAD BALANCING =============== 751.469 LDB: =============== DONE WITH MIGRATION ================ 751.471 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 88500 WRITING COORDINATES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88500 TO 310 KELVIN. PRESSURE: 88500 66.5903 271.165 47.3195 271.165 -498.166 -312.601 47.3195 -312.601 -824.241 GPRESSURE: 88500 104.965 337.414 61.2982 296.746 -406.381 -209.425 183.884 -231.389 -889.788 PRESSAVG: 88500 -22.8993 2.01279 20.9063 2.01279 42.5673 -40.0134 20.9063 -40.0134 3.87355 GPRESSAVG: 88500 -23.735 4.22072 22.316 2.26581 42.9531 -40.162 21.1061 -39.8145 4.54897 TIMING: 88500 CPU: 752.748, 0.00843458/step Wall: 752.748, 0.00843458/step, 0.0269438 hours remaining, 3772.390625 MB of memory in use. ENERGY: 88500 1803.8703 10297.6030 6910.4365 86.1672 -67781.5650 -671.7343 0.0000 0.0000 22171.0310 -27184.1913 313.3584 -49355.2223 -26949.6266 309.9550 -418.6057 -397.0678 312314.3393 7.8472 7.9224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88500 WRITING COORDINATES TO DCD FILE AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 89000 TO 310 KELVIN. PRESSURE: 89000 -23.9112 213.131 -242.795 213.131 -63.8763 -148.334 -242.795 -148.334 -34.0013 GPRESSURE: 89000 -56.5204 7.51515 -191.331 117.789 198.368 -164.636 -249.792 14.1336 -144.198 PRESSAVG: 89000 -19.3557 6.57326 -8.77794 6.57326 -121.802 6.32098 -8.77794 6.32098 -24.1227 GPRESSAVG: 89000 -18.3593 6.90518 -9.7405 8.48736 -122.366 5.96529 -9.72799 6.26211 -23.2483 TIMING: 89000 CPU: 756.964, 0.00843132/step Wall: 756.964, 0.00843132/step, 0.0257624 hours remaining, 3772.390625 MB of memory in use. ENERGY: 89000 1867.5905 10301.0969 6877.6981 70.7083 -67647.0685 -512.0947 0.0000 0.0000 21942.7221 -27099.3474 310.1316 -49042.0695 -26962.0361 310.5962 -40.5963 -0.7833 312371.5639 -55.0936 -54.6579 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 137.871 57.8843 -52.6358 57.8843 -469.366 -131.885 -52.6358 -131.885 -219.499 GPRESSURE: 89500 108.539 -42.92 -201.532 33.3205 -308.824 -147.601 -96.741 -153.15 -227.736 PRESSAVG: 89500 -102.641 61.7464 -8.4991 61.7464 -137.422 28.3976 -8.4991 28.3976 11.3228 GPRESSAVG: 89500 -102.231 61.8187 -7.89773 62.2055 -136.725 30.4731 -9.80397 29.1104 12.9391 TIMING: 89500 CPU: 761.188, 0.0084475/step Wall: 761.188, 0.0084475/step, 0.0246385 hours remaining, 3772.390625 MB of memory in use. ENERGY: 89500 1879.4912 10468.6506 6889.6336 85.3034 -67500.4795 -781.9904 0.0000 0.0000 22016.6428 -26942.7484 311.1764 -48959.3911 -26806.0630 310.7796 -183.6650 -142.6738 311254.6901 -76.2467 -75.3389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 764.631 LDB: ============== END OF LOAD BALANCING =============== 764.631 LDB: =============== DONE WITH MIGRATION ================ 764.632 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 764.971 LDB: Largest compute 2960 load 0.040421 is 13.6% of average load 0.296744 LDB: Average compute 0.010176 is 3.4% of average load 0.296744 LDB: TIME 764.974 LOAD: AVG 0.296744 MAX 0.323971 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.39 MB LDB: TIME 764.976 LOAD: AVG 0.296744 MAX 0.323971 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: TIME 764.98 LOAD: AVG 0.296744 MAX 0.312735 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: ============== END OF LOAD BALANCING =============== 764.982 LDB: =============== DONE WITH MIGRATION ================ 764.985 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 170.225 -148.487 -33.3574 -148.487 541.25 127.296 -33.3574 127.296 404.625 GPRESSURE: 90000 303.949 10.9193 104.928 -18.5378 449.011 151.708 34.8945 152.287 399.373 PRESSAVG: 90000 -111.804 -7.83505 -0.580216 -7.83505 -139.389 -55.0855 -0.580216 -55.0855 -17.2593 GPRESSAVG: 90000 -110.84 -5.46094 -1.96164 -6.42835 -138.246 -53.4179 0.468953 -54.9953 -16.4862 TIMING: 90000 CPU: 765.429, 0.00848219/step Wall: 765.429, 0.00848219/step, 0.0235616 hours remaining, 3772.390625 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 1854.5863 10301.7603 6912.1146 93.7086 -67835.4588 -467.9286 0.0000 0.0000 22017.6652 -27123.5524 311.1908 -49141.2176 -26930.9336 311.2719 372.0335 384.1111 311713.4306 -89.4840 -88.5240 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 -296.879 -116.691 11.0627 -116.691 -525.197 -3.27038 11.0627 -3.27038 373.341 GPRESSURE: 90500 -266.966 36.2018 74.153 -24.2959 -591.31 144.085 16.6095 -159.628 449.002 PRESSAVG: 90500 -164.145 -17.8142 -9.96624 -17.8142 -189.703 -3.89498 -9.96624 -3.89498 6.53378 GPRESSAVG: 90500 -166.015 -18.4851 -10.227 -17.7772 -189.323 -4.56095 -11.7138 -2.81839 7.5216 TIMING: 90500 CPU: 769.637, 0.00841543/step Wall: 769.637, 0.00841543/step, 0.0222074 hours remaining, 3772.390625 MB of memory in use. ENERGY: 90500 1891.1634 10345.5984 6938.9443 69.5184 -67694.4529 -533.5334 0.0000 0.0000 22091.9288 -26890.8330 312.2404 -48982.7618 -26618.8020 311.2776 -149.5784 -136.4245 312446.4154 -115.7714 -115.9386 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 -613.769 285.188 -205.315 285.188 -286.005 -96.6323 -205.315 -96.6323 136.949 GPRESSURE: 91000 -556.609 92.7257 -400.252 303.932 -230.565 -151.001 -257.132 227.475 85.6923 PRESSAVG: 91000 -118.362 -50.121 -32.8472 -50.121 -149.589 -54.4709 -32.8472 -54.4709 14.668 GPRESSAVG: 91000 -117.875 -52.941 -33.4329 -49.1158 -149.567 -53.0874 -32.2882 -55.0562 15.0879 TIMING: 91000 CPU: 773.871, 0.0084679/step Wall: 773.871, 0.0084679/step, 0.0211698 hours remaining, 3772.390625 MB of memory in use. ENERGY: 91000 1882.0989 10289.5957 6863.6256 80.7318 -67526.9095 -767.2611 0.0000 0.0000 22021.1376 -27156.9811 311.2399 -49178.1187 -27007.3018 311.3662 -254.2751 -233.8271 310854.4809 -84.4276 -84.1180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 778.16 LDB: ============== END OF LOAD BALANCING =============== 778.16 LDB: =============== DONE WITH MIGRATION ================ 778.161 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 778.498 LDB: Largest compute 916 load 0.039583 is 13.3% of average load 0.297887 LDB: Average compute 0.010200 is 3.4% of average load 0.297887 LDB: TIME 778.501 LOAD: AVG 0.297887 MAX 0.321047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.39 MB LDB: TIME 778.503 LOAD: AVG 0.297887 MAX 0.321047 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: TIME 778.506 LOAD: AVG 0.297887 MAX 0.314028 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: ============== END OF LOAD BALANCING =============== 778.509 LDB: =============== DONE WITH MIGRATION ================ 778.511 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 91500 WRITING COORDINATES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 91500 TO 310 KELVIN. PRESSURE: 91500 165.494 101.449 57.6276 101.449 394.285 125.081 57.6276 125.081 -124.943 GPRESSURE: 91500 141.155 93.4698 33.2302 109.122 444.876 249.09 -47.2021 35.4045 -149.773 PRESSAVG: 91500 -131.313 30.4092 -49.555 30.4092 -83.6634 20.8684 -49.555 20.8684 2.12645 GPRESSAVG: 91500 -132.608 28.3094 -49.4849 29.4433 -83.1184 22.4689 -51.3412 19.6627 1.7258 TIMING: 91500 CPU: 778.115, 0.00848862/step Wall: 778.115, 0.00848862/step, 0.0200426 hours remaining, 3772.390625 MB of memory in use. ENERGY: 91500 1892.7303 10276.0763 6881.7001 86.7128 -67832.2187 -417.9338 0.0000 0.0000 21818.4109 -27294.5221 308.3746 -49112.9330 -27224.2874 310.9049 144.9451 145.4193 310996.9263 -70.9498 -71.3337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 WRITING COORDINATES TO DCD FILE AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 92000 TO 310 KELVIN. PRESSURE: 92000 -193.157 -128.403 -425.5 -128.403 -645.262 303.457 -425.5 303.457 348.979 GPRESSURE: 92000 -192.748 -242.918 -370.295 58.4454 -591.592 228.054 -368.98 -57.0317 326.667 PRESSAVG: 92000 2.39623 -17.4263 -18.1657 -17.4263 70.663 -22.6654 -18.1657 -22.6654 -0.711349 GPRESSAVG: 92000 2.11437 -17.3458 -19.4398 -17.0897 71.0567 -22.2502 -17.4921 -23.1579 0.173415 TIMING: 92000 CPU: 782.356, 0.00848285/step Wall: 782.356, 0.00848284/step, 0.0188508 hours remaining, 3772.390625 MB of memory in use. ENERGY: 92000 1893.3034 10171.7045 6823.5491 86.5900 -67357.4107 -738.0102 0.0000 0.0000 21828.5288 -27291.7450 308.5176 -49120.2738 -27176.9275 310.0787 -163.1465 -152.5577 311101.9167 24.1160 24.4482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE AT STEP 92500 WRITING COORDINATES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 92500 TO 310 KELVIN. PRESSURE: 92500 -747.568 12.5141 386.396 12.5141 -854.242 244.707 386.396 244.707 -120.167 GPRESSURE: 92500 -779.07 -40.8351 416.949 78.2661 -793.22 323.729 294.143 271.077 -63.4918 PRESSAVG: 92500 -5.80508 42.9819 -38.7764 42.9819 -123.391 -40.7805 -38.7764 -40.7805 1.22499 GPRESSAVG: 92500 -5.79958 42.9708 -39.4877 42.0479 -121.825 -40.8022 -38.6925 -41.3424 0.14689 TIMING: 92500 CPU: 786.608, 0.00850366/step Wall: 786.608, 0.00850366/step, 0.017716 hours remaining, 3772.390625 MB of memory in use. ENERGY: 92500 1890.2935 10309.9917 6858.0376 81.3785 -67611.2328 -748.8232 0.0000 0.0000 22026.6898 -27193.6648 311.3184 -49220.3546 -26987.4007 310.0004 -573.9920 -545.2604 311831.4713 -42.6571 -42.4925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 791.723 LDB: ============== END OF LOAD BALANCING =============== 791.723 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 791.725 LDB: ============= START OF LOAD BALANCING ============== 792.064 LDB: Largest compute 118 load 0.039722 is 13.4% of average load 0.297222 LDB: Average compute 0.010194 is 3.4% of average load 0.297222 LDB: TIME 792.067 LOAD: AVG 0.297222 MAX 0.325954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.39 MB LDB: TIME 792.069 LOAD: AVG 0.297222 MAX 0.325954 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: TIME 792.074 LOAD: AVG 0.297222 MAX 0.313502 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: ============== END OF LOAD BALANCING =============== 792.076 LDB: =============== DONE WITH MIGRATION ================ 792.078 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 59.8055 -131.017 -207.682 -131.017 181.488 -190.863 -207.682 -190.863 -257.25 GPRESSURE: 93000 42.0443 -83.2931 -101.089 -73.0345 125.451 -111.117 -86.2585 -258.422 -168.396 PRESSAVG: 93000 -75.5317 20.5839 -31.4938 20.5839 -45.6411 -30.3134 -31.4938 -30.3134 9.17602 GPRESSAVG: 93000 -76.556 19.9124 -31.9631 21.9189 -46.2188 -31.1777 -32.0238 -28.6732 9.7771 TIMING: 93000 CPU: 790.839, 0.0084624/step Wall: 790.839, 0.0084624/step, 0.0164547 hours remaining, 3772.390625 MB of memory in use. ENERGY: 93000 1899.1878 10263.6128 6904.0829 83.4474 -67803.9693 -584.5823 0.0000 0.0000 21995.5913 -27242.6294 310.8788 -49238.2208 -26996.3857 310.2350 -5.3187 -0.3001 311751.1970 -37.3323 -37.6659 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 161.654 268.084 -44.037 268.084 -76.0141 85.1319 -44.037 85.1319 -16.8549 GPRESSURE: 93500 224.564 191.252 -207.139 112.672 -59.4196 101.214 -135.832 24.0325 -84.8102 PRESSAVG: 93500 19.4938 7.18528 -9.60287 7.18528 -16.3485 -10.0085 -9.60287 -10.0085 -11.6078 GPRESSAVG: 93500 16.9036 8.17177 -7.89327 7.29741 -15.7198 -9.52781 -9.98477 -10.3662 -10.7406 TIMING: 93500 CPU: 795.052, 0.00842451/step Wall: 795.052, 0.00842451/step, 0.0152109 hours remaining, 3772.390625 MB of memory in use. ENERGY: 93500 1882.3480 10250.8667 6906.7538 85.9349 -67619.7902 -669.1659 0.0000 0.0000 21858.3843 -27304.6684 308.9396 -49163.0527 -27185.4111 310.5458 22.9284 26.7782 309565.4386 -2.8208 -3.1856 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 368.318 -348.434 -7.30802 -348.434 54.6932 -179.103 -7.30802 -179.103 -387.271 GPRESSURE: 94000 200.276 -318.824 131.594 -422.936 118.308 -121.364 28.2112 -375.273 -163.124 PRESSAVG: 94000 52.3274 25.3561 -38.0758 25.3561 -6.26753 -12.9642 -38.0758 -12.9642 -22.0287 GPRESSAVG: 94000 50.6132 25.1365 -35.9633 24.0365 -7.49857 -10.8733 -36.6122 -14.1519 -21.0675 TIMING: 94000 CPU: 799.311, 0.00851845/step Wall: 799.311, 0.00851844/step, 0.0141974 hours remaining, 3772.390625 MB of memory in use. ENERGY: 94000 1884.5446 10353.0016 6906.3265 86.7041 -67884.5981 -572.5959 0.0000 0.0000 22071.4736 -27155.1436 311.9513 -49226.6173 -26849.6534 309.1318 11.9135 51.8201 310961.8294 8.0104 7.3491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE AT STEP 94500 WRITING COORDINATES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 94500 TO 310 KELVIN. PRESSURE: 94500 58.2483 157.086 105.225 157.086 -67.135 -70.4625 105.225 -70.4625 86.7592 GPRESSURE: 94500 -27.5262 196.985 65.7375 -122.434 -73.5503 -117.618 -17.5708 -68.2508 251.529 PRESSAVG: 94500 146.395 45.5407 30.0493 45.5407 53.1196 -59.1312 30.0493 -59.1312 -5.38823 GPRESSAVG: 94500 146.38 43.6387 27.9014 45.9498 53.0326 -57.3468 31.7647 -55.8656 -4.26016 TIMING: 94500 CPU: 803.54, 0.00845882/step Wall: 803.54, 0.00845883/step, 0.0129232 hours remaining, 3772.390625 MB of memory in use. ENERGY: 94500 1860.2978 10402.6878 6910.8606 78.7229 -67821.8668 -530.0469 0.0000 0.0000 21808.7036 -27290.6411 308.2374 -49099.3447 -27227.7540 311.7770 25.9575 50.1510 309977.4002 64.7087 65.0508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 805.298 LDB: ============== END OF LOAD BALANCING =============== 805.298 LDB: =============== DONE WITH MIGRATION ================ 805.299 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 805.64 LDB: Largest compute 118 load 0.039964 is 13.4% of average load 0.298398 LDB: Average compute 0.010260 is 3.4% of average load 0.298398 LDB: TIME 805.642 LOAD: AVG 0.298398 MAX 0.328517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.39 MB LDB: TIME 805.645 LOAD: AVG 0.298398 MAX 0.328517 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: TIME 805.649 LOAD: AVG 0.298398 MAX 0.314637 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: ============== END OF LOAD BALANCING =============== 805.652 LDB: =============== DONE WITH MIGRATION ================ 805.654 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 -240.628 -58.4385 688.869 -58.4385 -947.435 20.8784 688.869 20.8784 -196.7 GPRESSURE: 95000 -207.536 -286.322 587.939 -55.5899 -866.861 221.121 666.466 107.533 -152.141 PRESSAVG: 95000 80.3213 -5.03265 19.9101 -5.03265 -36.4625 -14.8409 19.9101 -14.8409 10.5354 GPRESSAVG: 95000 80.3376 -4.59396 19.9423 -5.01835 -37.1733 -13.8397 20.7639 -16.4562 10.4369 TIMING: 95000 CPU: 807.783, 0.00848621/step Wall: 807.783, 0.00848621/step, 0.0117864 hours remaining, 3772.390625 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 1847.2614 10402.6076 6884.4447 64.6491 -67602.1610 -929.3158 0.0000 0.0000 21929.6672 -27402.8468 309.9471 -49332.5140 -27180.8015 309.8508 -461.5875 -408.8462 310809.3139 18.1314 17.8671 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 -473.151 -365.581 -211.494 -365.581 -129.339 164.424 -211.494 164.424 -240.295 GPRESSURE: 95500 -370.11 -484.924 -225.717 -127.443 -306.46 310.363 -19.6636 158.117 -51.8339 PRESSAVG: 95500 32.1233 -81.1555 15.3635 -81.1555 -48.3811 -20.5366 15.3635 -20.5366 4.31591 GPRESSAVG: 95500 32.3644 -81.6122 15.8951 -80.2585 -50.0167 -21.9328 16.5628 -21.2995 6.51755 TIMING: 95500 CPU: 812.009, 0.00845032/step Wall: 812.009, 0.00845032/step, 0.0105629 hours remaining, 3772.390625 MB of memory in use. ENERGY: 95500 1883.0270 10332.9320 6936.6796 84.6599 -67720.6430 -745.7252 0.0000 0.0000 22064.8166 -27164.2531 311.8572 -49229.0697 -26870.2384 309.0696 -280.9281 -242.8015 310107.5500 -3.9806 -3.7116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 WRITING COORDINATES TO DCD FILE AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 96000 TO 310 KELVIN. PRESSURE: 96000 -289.171 -355.104 264.477 -355.104 392.866 31.8766 264.477 31.8766 -271.8 GPRESSURE: 96000 -265.022 69.2801 -5.95053 -143.737 391.195 -54.0462 389.496 -123.091 -242.878 PRESSAVG: 96000 143.842 -8.61116 0.00400079 -8.61116 1.67199 30.4107 0.00400082 30.4107 -2.51316 GPRESSAVG: 96000 142.988 -4.7886 -3.48516 -8.55232 -0.196526 28.1699 1.56659 31.4522 -0.803682 TIMING: 96000 CPU: 816.284, 0.00855154/step Wall: 816.284, 0.00855154/step, 0.00950171 hours remaining, 3772.390625 MB of memory in use. ENERGY: 96000 1839.2673 10350.4191 6887.1719 88.1245 -67845.4159 -659.9560 0.0000 0.0000 21892.0130 -27448.3761 309.4149 -49340.3891 -27304.8264 310.2036 -56.0348 -38.9020 308790.9219 47.6668 47.3294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 818.888 LDB: ============== END OF LOAD BALANCING =============== 818.888 LDB: =============== DONE WITH MIGRATION ================ 818.889 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 819.227 LDB: Largest compute 3285 load 0.039444 is 13.2% of average load 0.298711 LDB: Average compute 0.010278 is 3.4% of average load 0.298711 LDB: TIME 819.23 LOAD: AVG 0.298711 MAX 0.329653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.39 MB LDB: TIME 819.232 LOAD: AVG 0.298711 MAX 0.329653 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: TIME 819.237 LOAD: AVG 0.298711 MAX 0.315101 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: ============== END OF LOAD BALANCING =============== 819.24 LDB: =============== DONE WITH MIGRATION ================ 819.242 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 96500 WRITING COORDINATES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 96500 TO 310 KELVIN. PRESSURE: 96500 455.419 95.1746 131.764 95.1746 291.873 184.339 131.764 184.339 57.667 GPRESSURE: 96500 247.903 -202.122 14.6672 28.437 449.521 293.247 185.84 319.812 157.824 PRESSAVG: 96500 96.462 32.6438 15.1042 32.6438 39.4132 31.7855 15.1042 31.7855 4.14872 GPRESSAVG: 96500 96.9476 29.4796 15.3194 32.6907 38.0151 33.8601 16.1525 33.2831 4.22464 TIMING: 96500 CPU: 820.528, 0.00848677/step Wall: 820.528, 0.00848677/step, 0.00825103 hours remaining, 3772.390625 MB of memory in use. ENERGY: 96500 1890.3613 10306.4016 6910.9790 73.9548 -67767.6260 -637.5067 0.0000 0.0000 21952.0058 -27271.4302 310.2628 -49223.4360 -27128.9938 309.8849 268.3199 285.0826 309633.0362 46.6746 46.3958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 WRITING COORDINATES TO DCD FILE AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 97000 TO 310 KELVIN. PRESSURE: 97000 449.72 -297.939 -194.09 -297.939 427.519 26.0339 -194.09 26.0339 657.012 GPRESSURE: 97000 454.712 -196.593 -177.23 -213.835 531.935 -3.392 -198.917 -135.289 574.816 PRESSAVG: 97000 91.6679 -20.4788 -9.91188 -20.4788 15.9173 -20.1641 -9.91188 -20.1641 -16.5691 GPRESSAVG: 97000 91.0728 -20.6276 -10.7291 -18.4011 18.6129 -22.1462 -9.1463 -21.4185 -15.958 TIMING: 97000 CPU: 824.772, 0.00848914/step Wall: 824.772, 0.00848914/step, 0.00707428 hours remaining, 3772.390625 MB of memory in use. ENERGY: 97000 1910.9587 10306.0537 6896.9894 72.9681 -68102.9745 -467.7268 0.0000 0.0000 21902.6069 -27481.1245 309.5646 -49383.7314 -27332.1800 310.0442 511.4172 520.4876 309461.8097 30.3387 31.2426 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 368.714 -52.1189 -23.9514 -52.1189 -514.616 79.8391 -23.9514 79.8391 -168.72 GPRESSURE: 97500 326.988 -69.8722 -157.707 72.3191 -401.454 228.73 128.522 -110.638 -214.944 PRESSAVG: 97500 142.354 -0.411825 27.5965 -0.411825 79.7867 -64.5272 27.5965 -64.5272 -0.869329 GPRESSAVG: 97500 140.718 -0.494658 28.7024 0.649345 78.5655 -64.4347 27.5285 -64.4964 0.715259 TIMING: 97500 CPU: 828.989, 0.00843401/step Wall: 828.989, 0.00843401/step, 0.00585695 hours remaining, 3772.390625 MB of memory in use. ENERGY: 97500 1894.4019 10383.5276 6979.8766 81.5206 -67532.6724 -843.5053 0.0000 0.0000 21941.1632 -27095.6877 310.1096 -49036.8509 -26883.2543 310.6553 -104.8740 -96.4701 310293.7261 73.7571 73.3329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 832.421 LDB: ============== END OF LOAD BALANCING =============== 832.421 LDB: =============== DONE WITH MIGRATION ================ 832.422 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 832.761 LDB: Largest compute 140 load 0.041903 is 14.0% of average load 0.299327 LDB: Average compute 0.010251 is 3.4% of average load 0.299327 LDB: TIME 832.763 LOAD: AVG 0.299327 MAX 0.330091 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.39 MB LDB: TIME 832.766 LOAD: AVG 0.299327 MAX 0.330091 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: TIME 832.769 LOAD: AVG 0.299327 MAX 0.315752 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: ============== END OF LOAD BALANCING =============== 832.772 LDB: =============== DONE WITH MIGRATION ================ 832.774 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 154.312 138.865 169.177 138.865 177.395 100.988 169.177 100.988 181.563 GPRESSURE: 98000 80.9713 147.909 160.121 317.946 251.847 -11.5669 107.676 266.296 247.075 PRESSAVG: 98000 37.9253 -79.5288 35.494 -79.5288 39.9848 -84.3398 35.494 -84.3398 -0.174402 GPRESSAVG: 98000 38.9525 -77.4066 35.6963 -78.3092 38.0419 -85.1022 36.0714 -85.0256 1.46398 TIMING: 98000 CPU: 833.221, 0.00846295/step Wall: 833.221, 0.00846295/step, 0.00470164 hours remaining, 3772.390625 MB of memory in use. ENERGY: 98000 1847.9962 10373.9994 6913.1037 81.1675 -67596.2836 -690.2453 0.0000 0.0000 22213.4093 -26856.8527 313.9574 -49070.2621 -26631.8996 311.4949 171.0899 193.2980 309638.6074 25.9119 26.1528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE AT STEP 98500 WRITING COORDINATES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 98500 TO 310 KELVIN. PRESSURE: 98500 -13.9597 290.645 -127.872 290.645 -274.622 565.06 -127.872 565.06 557.527 GPRESSURE: 98500 -77.1028 189.731 -91.1505 297.054 -157.378 541.177 -5.22477 407.202 494.165 PRESSAVG: 98500 -2.25591 -91.7961 66.6038 -91.7961 84.1122 -7.58414 66.6038 -7.58414 2.87825 GPRESSAVG: 98500 -1.94586 -91.6211 65.4637 -93.0307 84.933 -6.04935 65.159 -7.944 1.93145 TIMING: 98500 CPU: 837.455, 0.0084694/step Wall: 837.455, 0.0084694/step, 0.00352892 hours remaining, 3772.390625 MB of memory in use. ENERGY: 98500 1905.0868 10274.9886 6861.8888 81.5616 -67797.2803 -563.8612 0.0000 0.0000 21790.9012 -27446.7145 307.9858 -49237.6157 -27436.4071 310.9076 89.6486 86.5614 311621.3339 28.2448 28.3062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 WRITING COORDINATES TO DCD FILE AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 99000 TO 310 KELVIN. PRESSURE: 99000 -392.631 -104.936 57.6246 -104.936 121.629 501.834 57.6246 501.834 534.492 GPRESSURE: 99000 -230.081 -75.9198 161.118 -125.501 203.647 485.366 -12.6991 239.575 361.713 PRESSAVG: 99000 -131.024 -62.9006 25.2186 -62.9006 -32.0597 48.7996 25.2186 48.7996 6.89968 GPRESSAVG: 99000 -131.89 -61.6484 25.6548 -62.7464 -31.3336 45.8191 25.3532 47.4672 7.21337 TIMING: 99000 CPU: 841.716, 0.00852059/step Wall: 841.716, 0.00852059/step, 0.00236683 hours remaining, 3772.390625 MB of memory in use. ENERGY: 99000 1885.3724 10239.4688 6896.2793 82.9833 -67582.1053 -591.5614 0.0000 0.0000 21798.9356 -27270.6273 308.0994 -49069.5629 -27166.1483 309.5810 87.8300 111.7596 311727.3239 -52.0615 -52.0035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 846.019 LDB: ============== END OF LOAD BALANCING =============== 846.019 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 846.021 LDB: ============= START OF LOAD BALANCING ============== 846.362 LDB: Largest compute 3270 load 0.038357 is 12.9% of average load 0.298030 LDB: Average compute 0.010217 is 3.4% of average load 0.298030 LDB: TIME 846.365 LOAD: AVG 0.29803 MAX 0.325525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.39 MB LDB: TIME 846.367 LOAD: AVG 0.29803 MAX 0.325525 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: TIME 846.37 LOAD: AVG 0.29803 MAX 0.314309 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3772.39 MB LDB: ============== END OF LOAD BALANCING =============== 846.373 LDB: =============== DONE WITH MIGRATION ================ 846.375 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 -101.253 -253.219 -19.5959 -253.219 -124.414 -62.6554 -19.5959 -62.6554 179.099 GPRESSURE: 99500 -200.047 -192.389 74.4867 -237.416 10.4233 24.6982 -57.4686 -146.696 182.097 PRESSAVG: 99500 -1.00266 -6.31042 3.12905 -6.31042 -79.444 14.1157 3.12905 14.1157 -5.66034 GPRESSAVG: 99500 -2.13495 -6.94996 4.11592 -5.02017 -80.0468 16.0998 3.31095 14.187 -4.75453 TIMING: 99500 CPU: 846, 0.00856906/step Wall: 846, 0.00856906/step, 0.00119015 hours remaining, 3772.390625 MB of memory in use. ENERGY: 99500 1830.9168 10258.3603 6886.0754 96.3914 -67825.2018 -426.3700 0.0000 0.0000 22249.9342 -26929.8937 314.4736 -49179.8279 -26622.0382 309.5169 -15.5225 -2.5090 311099.3206 -28.7023 -28.9787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 WRITING COORDINATES TO DCD FILE AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 277.153 2.00894 86.9221 2.00894 265.101 251.101 86.9221 251.101 -37.3439 GPRESSURE: 100000 246.268 183.726 33.6621 -61.5283 315.086 259.401 -103.038 75.3861 62.5977 PRESSAVG: 100000 -58.3232 -90.9973 -24.8538 -90.9973 -5.90913 18.7551 -24.8538 18.7551 -4.62386 GPRESSAVG: 100000 -58.7133 -90.4061 -25.4804 -91.3285 -7.4632 19.9251 -24.6316 16.7356 -3.32453 TIMING: 100000 CPU: 850.215, 0.00842998/step Wall: 850.215, 0.00842998/step, 0 hours remaining, 3772.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100000 1904.2826 10301.7350 6891.5937 81.6920 -67688.7572 -526.6105 0.0000 0.0000 21935.5656 -27100.4987 310.0304 -49036.0644 -26941.3050 311.6149 168.3034 207.9838 310537.1761 -22.9521 -23.1670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 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: 852.086609 CPUTime: 852.086609 Memory: 3772.390625 MB End of program Application 6218981 resources: utime ~108688s, stime ~444s, Rss ~44828, inblocks ~108933, outblocks ~941343