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 nid01156 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0810142 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil3.conf Info: Working in the current directory /work/users/tve045/TM19_popc128_proD_2 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE equil2.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 8 Info: PERIODIC CELL BASIS 1 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 74.9188 Info: PERIODIC CELL CENTER 30.681 32.1905 38.7775 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 1600 steps Info: FIRST LDB TIMESTEP 40 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME equil3.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil3.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil3 Info: RESTART FILENAME equil3 Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 1.008 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 17.808 Info: ENERGY OUTPUT STEPS 500 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 500 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS APPLIED TO HYDROGENS Info: VELOCITY REASSIGNMENT FREQ 500 Info: VELOCITY REASSIGNMENT TEMP 310 Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1 BAR Info: OSCILLATION PERIOD IS 75 FS Info: DECAY TIME IS 25 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS -0.000818052 -0.000824202 -0.000239813 Info: CELL FLUCTUATION IS ANISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-05 Info: MAX ITERATIONS : 400 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1400588753 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB equil2.coor Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5119 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.03068 Info: TIME FOR READING PDB FILE: 0.107736 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32300 ATOMS Info: 27059 BONDS Info: 37456 ANGLES Info: 44988 DIHEDRALS Info: 290 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25692 RIGID BONDS Info: 71208 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 = 188806 amu Info: TOTAL CHARGE = 6.7316e-06 e Info: MASS DENSITY = 1.00585 g/cm^3 Info: ATOM DENSITY = 0.103624 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.30855 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.00041604 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.238879 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 0.000198126 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 -0.0138893 -0.0427473 0.0192064 Info: LARGEST PATCH (32) HAS 429 ATOMS Info: Startup phase 4 took 0.0236609 s, 3326.93 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 0.00702095 s, 3326.93 MB of memory in use Info: Startup phase 6 took 0.00582814 s, 3326.93 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0113909 s, 3326.93 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 0.00980496 s, 3326.93 MB of memory in use Info: Startup phase 9 took 0.000236988 s, 3326.93 MB of memory in use Info: Startup phase 10 took 7.29561e-05 s, 3326.93 MB of memory in use Info: Finished startup at 1.60651 s, 3326.93 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 228.584 -43.5646 -61.8004 -43.5646 -164.665 -146.348 -61.8004 -146.348 486.355 GPRESSURE: 0 201.162 -75.8489 -28.7157 -287.83 -140.125 -176.599 163.213 -138.961 535.699 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1848.8405 10280.3926 6868.2745 80.7716 -67739.6644 -743.1289 0.0000 0.0000 21902.0729 -27502.4412 309.5614 -49404.5141 -27328.9042 309.5614 183.4248 198.9121 311702.7621 183.4248 198.9121 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.72325 LDB: ============== END OF LOAD BALANCING =============== 1.72356 LDB: =============== DONE WITH MIGRATION ================ 1.72451 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.12165 LDB: Largest compute 1004 load 0.090043 is 38.4% of average load 0.234745 LDB: Average compute 0.009708 is 4.1% of average load 0.234745 LDB: Partitioning computes with target load 0.023474 LDB: Partitioning compute 87 with load 0.054366 by 3 LDB: Partitioning compute 234 with load 0.072574 by 4 LDB: Partitioning compute 248 with load 0.033271 by 2 LDB: Partitioning compute 107 with load 0.048274 by 3 LDB: Partitioning compute 674 with load 0.081248 by 4 LDB: Partitioning compute 678 with load 0.025198 by 2 LDB: Partitioning compute 688 with load 0.026037 by 2 LDB: Partitioning compute 159 with load 0.056489 by 3 LDB: Partitioning compute 1818 with load 0.081986 by 4 LDB: Partitioning compute 1822 with load 0.023843 by 2 LDB: Partitioning compute 1832 with load 0.028231 by 2 LDB: Partitioning compute 116 with load 0.061712 by 3 LDB: Partitioning compute 872 with load 0.088153 by 4 LDB: Partitioning compute 876 with load 0.026045 by 2 LDB: Partitioning compute 886 with load 0.028677 by 2 LDB: Partitioning compute 128 with load 0.045590 by 2 LDB: Partitioning compute 1136 with load 0.066382 by 3 LDB: Partitioning compute 1150 with load 0.027993 by 2 LDB: Partitioning compute 103 with load 0.049764 by 3 LDB: Partitioning compute 586 with load 0.070799 by 4 LDB: Partitioning compute 600 with load 0.030373 by 2 LDB: Partitioning compute 102 with load 0.052923 by 3 LDB: Partitioning compute 564 with load 0.083542 by 4 LDB: Partitioning compute 578 with load 0.033967 by 2 LDB: Partitioning compute 96 with load 0.052560 by 3 LDB: Partitioning compute 432 with load 0.081409 by 4 LDB: Partitioning compute 436 with load 0.025889 by 2 LDB: Partitioning compute 446 with load 0.033881 by 2 LDB: Partitioning compute 152 with load 0.059548 by 3 LDB: Partitioning compute 1664 with load 0.081493 by 4 LDB: Partitioning compute 1668 with load 0.025969 by 2 LDB: Partitioning compute 1678 with load 0.025951 by 2 LDB: Partitioning compute 165 with load 0.053834 by 3 LDB: Partitioning compute 1950 with load 0.084817 by 4 LDB: Partitioning compute 1964 with load 0.026098 by 2 LDB: Partitioning compute 91 with load 0.059831 by 3 LDB: Partitioning compute 322 with load 0.084838 by 4 LDB: Partitioning compute 326 with load 0.026337 by 2 LDB: Partitioning compute 336 with load 0.033985 by 2 LDB: Partitioning compute 145 with load 0.055761 by 3 LDB: Partitioning compute 1510 with load 0.081284 by 4 LDB: Partitioning compute 1524 with load 0.033253 by 2 LDB: Partitioning compute 110 with load 0.052711 by 3 LDB: Partitioning compute 740 with load 0.072505 by 4 LDB: Partitioning compute 754 with load 0.027663 by 2 LDB: Partitioning compute 117 with load 0.049672 by 3 LDB: Partitioning compute 894 with load 0.073121 by 4 LDB: Partitioning compute 104 with load 0.049258 by 3 LDB: Partitioning compute 608 with load 0.083961 by 4 LDB: Partitioning compute 612 with load 0.025311 by 2 LDB: Partitioning compute 622 with load 0.032613 by 2 LDB: Partitioning compute 131 with load 0.046105 by 2 LDB: Partitioning compute 1202 with load 0.068836 by 3 LDB: Partitioning compute 1216 with load 0.026295 by 2 LDB: Partitioning compute 139 with load 0.041118 by 2 LDB: Partitioning compute 1378 with load 0.067928 by 3 LDB: Partitioning compute 1392 with load 0.029457 by 2 LDB: Partitioning compute 138 with load 0.050717 by 3 LDB: Partitioning compute 1356 with load 0.071218 by 4 LDB: Partitioning compute 1360 with load 0.023501 by 2 LDB: Partitioning compute 1370 with load 0.032377 by 2 LDB: Partitioning compute 136 with load 0.055406 by 3 LDB: Partitioning compute 1312 with load 0.067115 by 3 LDB: Partitioning compute 1326 with load 0.031263 by 2 LDB: Partitioning compute 93 with load 0.053237 by 3 LDB: Partitioning compute 366 with load 0.079658 by 4 LDB: Partitioning compute 370 with load 0.024997 by 2 LDB: Partitioning compute 380 with load 0.031324 by 2 LDB: Partitioning compute 157 with load 0.049102 by 3 LDB: Partitioning compute 1774 with load 0.074232 by 4 LDB: Partitioning compute 167 with load 0.052113 by 3 LDB: Partitioning compute 1994 with load 0.077537 by 4 LDB: Partitioning compute 2008 with load 0.024578 by 2 LDB: Partitioning compute 101 with load 0.050138 by 3 LDB: Partitioning compute 542 with load 0.077403 by 4 LDB: Partitioning compute 546 with load 0.025386 by 2 LDB: Partitioning compute 556 with load 0.030277 by 2 LDB: Partitioning compute 125 with load 0.046036 by 2 LDB: Partitioning compute 1070 with load 0.067839 by 3 LDB: Partitioning compute 1084 with load 0.024585 by 2 LDB: Partitioning compute 122 with load 0.052291 by 3 LDB: Partitioning compute 1004 with load 0.090043 by 4 LDB: Partitioning compute 1008 with load 0.025253 by 2 LDB: Partitioning compute 1018 with load 0.029318 by 2 LDB: Partitioning compute 105 with load 0.058136 by 3 LDB: Partitioning compute 630 with load 0.083468 by 4 LDB: Partitioning compute 634 with load 0.023813 by 2 LDB: Partitioning compute 644 with load 0.025271 by 2 LDB: Partitioning compute 143 with load 0.057376 by 3 LDB: Partitioning compute 1466 with load 0.075383 by 4 LDB: Partitioning compute 1480 with load 0.028831 by 2 LDB: Partitioning compute 90 with load 0.055802 by 3 LDB: Partitioning compute 300 with load 0.077764 by 4 LDB: Partitioning compute 314 with load 0.028777 by 2 LDB: Partitioning compute 164 with load 0.046237 by 2 LDB: Partitioning compute 1928 with load 0.072825 by 4 LDB: Partitioning compute 1942 with load 0.023846 by 2 LDB: Partitioning compute 146 with load 0.046772 by 2 LDB: Partitioning compute 1532 with load 0.072164 by 4 LDB: Partitioning compute 1546 with load 0.027265 by 2 LDB: Partitioning compute 88 with load 0.048616 by 3 LDB: Partitioning compute 256 with load 0.079065 by 4 LDB: Partitioning compute 260 with load 0.026401 by 2 LDB: Partitioning compute 270 with load 0.031575 by 2 LDB: Partitioning compute 166 with load 0.051076 by 3 LDB: Partitioning compute 1972 with load 0.075154 by 4 LDB: Partitioning compute 1976 with load 0.025324 by 2 LDB: Partitioning compute 109 with load 0.045334 by 2 LDB: Partitioning compute 718 with load 0.069546 by 3 LDB: Partitioning compute 112 with load 0.047810 by 3 LDB: Partitioning compute 784 with load 0.075395 by 4 LDB: Partitioning compute 130 with load 0.055720 by 3 LDB: Partitioning compute 1180 with load 0.068257 by 3 LDB: Partitioning compute 1194 with load 0.027285 by 2 LDB: Partitioning compute 160 with load 0.053655 by 3 LDB: Partitioning compute 1840 with load 0.084952 by 4 LDB: Partitioning compute 151 with load 0.045452 by 2 LDB: Partitioning compute 1642 with load 0.072795 by 4 LDB: Partitioning compute 1656 with load 0.024170 by 2 LDB: Partitioning compute 124 with load 0.053266 by 3 LDB: Partitioning compute 1048 with load 0.075310 by 4 LDB: Partitioning compute 1052 with load 0.025412 by 2 LDB: Partitioning compute 1062 with load 0.026627 by 2 LDB: Partitioning compute 95 with load 0.052887 by 3 LDB: Partitioning compute 410 with load 0.080488 by 4 LDB: Partitioning compute 424 with load 0.036221 by 2 LDB: Partitioning compute 97 with load 0.047038 by 3 LDB: Partitioning compute 454 with load 0.073603 by 4 LDB: Partitioning compute 468 with load 0.028274 by 2 LDB: Partitioning compute 137 with load 0.043094 by 2 LDB: Partitioning compute 1334 with load 0.067829 by 3 LDB: Partitioning compute 1348 with load 0.025320 by 2 LDB: Partitioning compute 153 with load 0.052678 by 3 LDB: Partitioning compute 1686 with load 0.078088 by 4 LDB: Partitioning compute 1690 with load 0.023868 by 2 LDB: Partitioning compute 1700 with load 0.030237 by 2 LDB: Partitioning compute 158 with load 0.058920 by 3 LDB: Partitioning compute 1796 with load 0.086729 by 4 LDB: Partitioning compute 1800 with load 0.026628 by 2 LDB: Partitioning compute 1810 with load 0.025475 by 2 LDB: Partitioning compute 111 with load 0.047374 by 3 LDB: Partitioning compute 762 with load 0.074272 by 4 LDB: Partitioning compute 776 with load 0.023798 by 2 LDB: Partitioning compute 123 with load 0.052838 by 3 LDB: Partitioning compute 1026 with load 0.070148 by 3 LDB: Partitioning compute 1030 with load 0.023974 by 2 LDB: Partitioning compute 1040 with load 0.025590 by 2 LDB: Partitioning compute 148 with load 0.051364 by 3 LDB: Partitioning compute 1576 with load 0.069365 by 3 LDB: Partitioning compute 1590 with load 0.024601 by 2 LDB: Partitioning compute 144 with load 0.052749 by 3 LDB: Partitioning compute 1488 with load 0.080354 by 4 LDB: Partitioning compute 1492 with load 0.024909 by 2 LDB: Partitioning compute 1502 with load 0.032255 by 2 LDB: Partitioning compute 118 with load 0.052443 by 3 LDB: Partitioning compute 916 with load 0.069580 by 3 LDB: Partitioning compute 89 with load 0.049043 by 3 LDB: Partitioning compute 278 with load 0.075708 by 4 LDB: Partitioning compute 282 with load 0.024028 by 2 LDB: Partitioning compute 292 with load 0.029246 by 2 LDB: Partitioning compute 134 with load 0.044015 by 2 LDB: Partitioning compute 1268 with load 0.063269 by 3 LDB: Partitioning compute 1282 with load 0.027452 by 2 LDB: Partitioning compute 132 with load 0.052776 by 3 LDB: Partitioning compute 1224 with load 0.085267 by 4 LDB: Partitioning compute 1228 with load 0.024379 by 2 LDB: Partitioning compute 1238 with load 0.033821 by 2 LDB: Partitioning compute 98 with load 0.050604 by 3 LDB: Partitioning compute 476 with load 0.072717 by 4 LDB: Partitioning compute 490 with load 0.028486 by 2 LDB: Partitioning compute 162 with load 0.050432 by 3 LDB: Partitioning compute 1884 with load 0.071362 by 4 LDB: Partitioning compute 1898 with load 0.023683 by 2 LDB: Partitioning compute 84 with load 0.057587 by 3 LDB: Partitioning compute 168 with load 0.083177 by 4 LDB: Partitioning compute 172 with load 0.026368 by 2 LDB: Partitioning compute 182 with load 0.036189 by 2 LDB: Partitioning compute 126 with load 0.054909 by 3 LDB: Partitioning compute 1092 with load 0.074414 by 4 LDB: Partitioning compute 1096 with load 0.024805 by 2 LDB: Partitioning compute 1106 with load 0.028559 by 2 LDB: Partitioning compute 147 with load 0.050350 by 3 LDB: Partitioning compute 1554 with load 0.076008 by 4 LDB: Partitioning compute 1568 with load 0.027283 by 2 LDB: Partitioning compute 150 with load 0.048710 by 3 LDB: Partitioning compute 1620 with load 0.069458 by 3 LDB: Partitioning compute 1634 with load 0.024170 by 2 LDB: Partitioning compute 142 with load 0.050524 by 3 LDB: Partitioning compute 1444 with load 0.078331 by 4 LDB: Partitioning compute 1458 with load 0.028920 by 2 LDB: Partitioning compute 163 with load 0.049869 by 3 LDB: Partitioning compute 1906 with load 0.065607 by 3 LDB: Partitioning compute 120 with load 0.056539 by 3 LDB: Partitioning compute 960 with load 0.085164 by 4 LDB: Partitioning compute 964 with load 0.025269 by 2 LDB: Partitioning compute 974 with load 0.027974 by 2 LDB: Partitioning compute 141 with load 0.053728 by 3 LDB: Partitioning compute 1422 with load 0.085868 by 4 LDB: Partitioning compute 1426 with load 0.026144 by 2 LDB: Partitioning compute 1436 with load 0.031815 by 2 LDB: Partitioning compute 86 with load 0.050460 by 3 LDB: Partitioning compute 212 with load 0.084149 by 4 LDB: Partitioning compute 216 with load 0.025607 by 2 LDB: Partitioning compute 226 with load 0.030204 by 2 LDB: Partitioning compute 114 with load 0.047239 by 3 LDB: Partitioning compute 828 with load 0.074608 by 4 LDB: Partitioning compute 155 with load 0.050095 by 3 LDB: Partitioning compute 1730 with load 0.069927 by 3 LDB: Partitioning compute 1744 with load 0.024655 by 2 LDB: Partitioning compute 99 with load 0.049014 by 3 LDB: Partitioning compute 498 with load 0.069355 by 3 LDB: Partitioning compute 512 with load 0.031929 by 2 LDB: Partitioning compute 149 with load 0.048542 by 3 LDB: Partitioning compute 1598 with load 0.076031 by 4 LDB: Partitioning compute 1612 with load 0.025730 by 2 LDB: Partitioning compute 115 with load 0.053111 by 3 LDB: Partitioning compute 850 with load 0.082913 by 4 LDB: Partitioning compute 854 with load 0.024402 by 2 LDB: Partitioning compute 864 with load 0.026620 by 2 LDB: Partitioning compute 108 with load 0.057453 by 3 LDB: Partitioning compute 696 with load 0.080809 by 4 LDB: Partitioning compute 700 with load 0.026525 by 2 LDB: Partitioning compute 710 with load 0.028703 by 2 LDB: Partitioning compute 92 with load 0.053941 by 3 LDB: Partitioning compute 344 with load 0.089661 by 4 LDB: Partitioning compute 348 with load 0.024900 by 2 LDB: Partitioning compute 358 with load 0.030308 by 2 LDB: Partitioning compute 113 with load 0.057260 by 3 LDB: Partitioning compute 806 with load 0.084206 by 4 LDB: Partitioning compute 810 with load 0.025576 by 2 LDB: Partitioning compute 820 with load 0.024982 by 2 LDB: Partitioning compute 121 with load 0.049845 by 3 LDB: Partitioning compute 982 with load 0.077920 by 4 LDB: Partitioning compute 986 with load 0.023771 by 2 LDB: Partitioning compute 996 with load 0.027567 by 2 LDB: Partitioning compute 156 with load 0.049389 by 3 LDB: Partitioning compute 1752 with load 0.074578 by 4 LDB: Partitioning compute 1766 with load 0.023660 by 2 LDB: Partitioning compute 140 with load 0.052936 by 3 LDB: Partitioning compute 1400 with load 0.075549 by 4 LDB: Partitioning compute 1414 with load 0.032150 by 2 LDB: Partitioning compute 100 with load 0.054259 by 3 LDB: Partitioning compute 520 with load 0.078989 by 4 LDB: Partitioning compute 534 with load 0.032760 by 2 LDB: Partitioning compute 106 with load 0.048732 by 3 LDB: Partitioning compute 652 with load 0.070229 by 3 LDB: Partitioning compute 656 with load 0.023867 by 2 LDB: Partitioning compute 666 with load 0.023641 by 2 LDB: Partitioning compute 129 with load 0.045646 by 2 LDB: Partitioning compute 1158 with load 0.083920 by 4 LDB: Partitioning compute 1162 with load 0.026205 by 2 LDB: Partitioning compute 1172 with load 0.030227 by 2 LDB: Partitioning compute 119 with load 0.046513 by 2 LDB: Partitioning compute 938 with load 0.071619 by 4 LDB: Partitioning compute 942 with load 0.024257 by 2 LDB: Partitioning compute 952 with load 0.024746 by 2 LDB: Partitioning compute 94 with load 0.046912 by 2 LDB: Partitioning compute 388 with load 0.065341 by 3 LDB: Partitioning compute 402 with load 0.026534 by 2 LDB: Partitioning compute 154 with load 0.055874 by 3 LDB: Partitioning compute 1708 with load 0.081562 by 4 LDB: Partitioning compute 1712 with load 0.023700 by 2 LDB: Partitioning compute 1722 with load 0.032322 by 2 LDB: Partitioning compute 127 with load 0.048011 by 3 LDB: Partitioning compute 1114 with load 0.066106 by 3 LDB: Partitioning compute 1128 with load 0.027982 by 2 LDB: Partitioning compute 161 with load 0.060944 by 3 LDB: Partitioning compute 1862 with load 0.083107 by 4 LDB: Partitioning compute 1866 with load 0.024653 by 2 LDB: Partitioning compute 1876 with load 0.027040 by 2 LDB: Partitioning compute 135 with load 0.040879 by 2 LDB: Partitioning compute 1290 with load 0.068202 by 3 LDB: Partitioning compute 1304 with load 0.026543 by 2 LDB: Partitioning compute 133 with load 0.059358 by 3 LDB: Partitioning compute 1246 with load 0.074981 by 4 LDB: Partitioning compute 1250 with load 0.029326 by 2 LDB: Partitioning compute 1260 with load 0.031789 by 2 LDB: Partitioning compute 85 with load 0.050766 by 3 LDB: Partitioning compute 190 with load 0.081056 by 4 LDB: Partitioning compute 194 with load 0.025862 by 2 LDB: Partitioning compute 204 with load 0.030535 by 2 LDB: Increased migratable compute count from 2352 to 2851 LDB: Largest unpartitionable compute is 0.014556 LDB: ============== END OF LOAD BALANCING =============== 2.12635 LDB: =============== DONE WITH MIGRATION ================ 2.13239 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0123966 s/step 0.0717396 days/ns 3326.93 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.23265 LDB: ============== END OF LOAD BALANCING =============== 2.23278 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2.23443 LDB: ============= START OF LOAD BALANCING ============== 2.63125 LDB: Largest compute 94 load 0.025553 is 10.9% of average load 0.234088 LDB: Average compute 0.007962 is 3.4% of average load 0.234088 LDB: TIME 2.63339 LOAD: AVG 0.234088 MAX 0.393716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3326.93 MB LDB: TIME 2.64194 LOAD: AVG 0.234088 MAX 0.280728 PROXIES: TOTAL 1019 MAXPE 18 MAXPATCH 16 TorusLB MEM: 3326.93 MB LDB: ============== END OF LOAD BALANCING =============== 2.64937 LDB: =============== DONE WITH MIGRATION ================ 2.65306 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0122957 s/step 0.0711556 days/ns 3338.93 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.02889 LDB: Largest compute 3178 load 0.035986 is 12.1% of average load 0.297926 LDB: Average compute 0.010336 is 3.5% of average load 0.297926 LDB: TIME 3.03117 LOAD: AVG 0.297926 MAX 0.367336 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3368.93 MB LDB: TIME 3.0324 LOAD: AVG 0.297926 MAX 0.367336 PROXIES: TOTAL 1019 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3368.93 MB LDB: TIME 3.07503 LOAD: AVG 0.297926 MAX 0.314275 PROXIES: TOTAL 1142 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3368.93 MB LDB: ============== END OF LOAD BALANCING =============== 3.07934 LDB: =============== DONE WITH MIGRATION ================ 3.08271 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.00946727 s/step 0.0547875 days/ns 3368.93 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.45628 LDB: Largest compute 1730 load 0.036705 is 12.1% of average load 0.303497 LDB: Average compute 0.010415 is 3.4% of average load 0.303497 LDB: TIME 3.45856 LOAD: AVG 0.303497 MAX 0.354211 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3374.93 MB LDB: TIME 3.4599 LOAD: AVG 0.303497 MAX 0.354211 PROXIES: TOTAL 1142 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3374.93 MB LDB: TIME 3.47081 LOAD: AVG 0.303497 MAX 0.320134 PROXIES: TOTAL 1128 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3374.93 MB LDB: ============== END OF LOAD BALANCING =============== 3.47303 LDB: =============== DONE WITH MIGRATION ================ 3.47582 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00921432 s/step 0.0533236 days/ns 3374.93 MB memory Info: Benchmark time: 128 CPUs 0.00841768 s/step 0.0487134 days/ns 3374.93 MB memory Info: Benchmark time: 128 CPUs 0.00840095 s/step 0.0486166 days/ns 3374.93 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, 3555.621 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, 3555.621 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -309.879 510.232 19.0155 510.232 -275.695 120.258 19.0155 120.258 -358.295 GPRESSURE: 500 -265.839 441.792 19.961 546.266 -181.192 165.163 -89.5142 110.604 -397.617 PRESSAVG: 500 -2.93383 -0.0668467 20.2041 -0.0668468 2.91728 4.83932 20.2041 4.83932 -2.34561 GPRESSAVG: 500 -2.32691 -0.59963 19.2927 1.34548 2.41455 4.12256 17.5399 5.51562 -3.19831 TIMING: 500 CPU: 4.7434, 0.00939052/step Wall: 4.7434, 0.00939052/step, 0.259543 hours remaining, 3555.621094 MB of memory in use. ENERGY: 500 1855.6159 10338.6740 6920.3506 89.9000 -67578.9001 -777.7230 0.0000 0.0000 22143.6954 -27008.3872 312.9765 -49152.0826 -26637.4981 308.4326 -314.6230 -281.5493 311303.7401 -0.7874 -1.0369 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, 3616.016 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.002 seconds, 3616.016 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -264.854 -114.872 70.1246 -114.872 -619.254 166.229 70.1246 166.229 -368.756 GPRESSURE: 1000 -252.966 31.6926 40.6148 -202.503 -484.977 -43.3036 -51.8702 50.3012 -480.366 PRESSAVG: 1000 0.916064 -9.29662 -18.0574 -9.29662 14.4698 6.16021 -18.0574 6.16021 6.8381 GPRESSAVG: 1000 -0.166394 -8.44409 -15.5932 -7.7458 12.9575 6.28803 -18.5853 3.87946 6.42007 TIMING: 1000 CPU: 8.96036, 0.00843392/step Wall: 8.96035, 0.00843392/step, 0.231933 hours remaining, 3616.015625 MB of memory in use. ENERGY: 1000 1791.9142 10309.0116 6839.9239 84.5078 -67556.4156 -671.6668 0.0000 0.0000 22022.4771 -27180.2478 311.2632 -49202.7249 -26987.8716 309.9819 -417.6217 -406.1028 312814.4105 7.4080 6.4037 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 0.027 seconds, 3622.016 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, 3622.016 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 198.429 -119.895 264.214 -119.895 -426.85 222.955 264.214 222.955 -195.164 GPRESSURE: 1500 220.644 -231.216 258.851 -2.44318 -467.502 183.267 26.4322 150.977 -197.672 PRESSAVG: 1500 6.62063 -35.6891 -77.9464 -35.6891 0.127043 50.3788 -77.9464 50.3788 -6.84538 GPRESSAVG: 1500 7.95628 -36.4606 -78.6935 -38.8475 -0.0967672 48.6987 -79.7009 50.5018 -5.80742 TIMING: 1500 CPU: 13.2149, 0.00850917/step Wall: 13.2149, 0.00850917/step, 0.23282 hours remaining, 3622.015625 MB of memory in use. ENERGY: 1500 1888.4468 10326.0317 6921.2695 87.9308 -67676.4599 -730.9676 0.0000 0.0000 22034.2955 -27149.4532 311.4302 -49183.7487 -26974.5728 309.5353 -141.1951 -148.1765 312174.8060 -0.0326 0.6840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 16.6496 LDB: ============== END OF LOAD BALANCING =============== 16.6498 LDB: =============== DONE WITH MIGRATION ================ 16.6513 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16.9895 LDB: Largest compute 3156 load 0.038258 is 12.9% of average load 0.296642 LDB: Average compute 0.010160 is 3.4% of average load 0.296642 LDB: TIME 16.9917 LOAD: AVG 0.296642 MAX 0.327889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3622.02 MB LDB: TIME 16.9931 LOAD: AVG 0.296642 MAX 0.327889 PROXIES: TOTAL 1128 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3622.02 MB LDB: TIME 16.999 LOAD: AVG 0.296642 MAX 0.312893 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3622.02 MB LDB: ============== END OF LOAD BALANCING =============== 17.0008 LDB: =============== DONE WITH MIGRATION ================ 17.0035 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, 3628.016 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.002 seconds, 3628.016 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 -212.908 -4.4792 -333.288 -4.4792 510.737 -189.4 -333.288 -189.4 -312.224 GPRESSURE: 2000 101.269 -17.4285 -464.216 68.7352 274.053 -190.408 -346.174 -260.235 -348.837 PRESSAVG: 2000 16.9954 -40.4562 -8.98152 -40.4562 -0.00218192 -1.77724 -8.98152 -1.77724 -6.93206 GPRESSAVG: 2000 18.0761 -37.9312 -9.56806 -39.9971 -0.651409 -2.76803 -8.82076 -2.32827 -6.30943 TIMING: 2000 CPU: 17.4527, 0.00847554/step Wall: 17.4527, 0.00847554/step, 0.230723 hours remaining, 3628.015625 MB of memory in use. ENERGY: 2000 1880.5758 10236.5630 6894.4965 70.5566 -67477.6411 -816.5357 0.0000 0.0000 21792.3351 -27419.6498 308.0104 -49211.9849 -27345.7969 310.1300 -4.7985 8.8284 310717.2642 3.3537 3.7051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.004 seconds, 3640.016 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.002 seconds, 3640.016 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -49.5665 -107.791 387.473 -107.791 474.47 205.294 387.473 205.294 -648.773 GPRESSURE: 2500 -119.998 59.9932 436.162 -258.035 518.899 169.616 267.033 310.964 -552.579 PRESSAVG: 2500 4.99245 -21.535 -72.0404 -21.535 -0.698168 41.4824 -72.0404 41.4824 14.2508 GPRESSAVG: 2500 4.73945 -21.827 -71.7143 -22.3315 1.49738 41.357 -73.1904 43.532 13.549 TIMING: 2500 CPU: 21.6765, 0.00844761/step Wall: 21.6765, 0.00844761/step, 0.228789 hours remaining, 3640.015625 MB of memory in use. ENERGY: 2500 1888.8511 10375.7594 6934.8825 88.6814 -67661.8523 -541.0011 0.0000 0.0000 21842.2904 -27072.3886 308.7165 -48914.6790 -26952.8967 309.9299 -74.6231 -51.2259 311860.0917 6.1817 6.5953 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 0.010 seconds, 3640.016 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 -368.429 -20.6022 -112.743 -20.6022 285.999 359.71 -112.743 359.71 -563.619 GPRESSURE: 3000 -353.522 36.3237 -97.9594 -16.1693 273.861 441.653 -134.041 534.359 -508.908 PRESSAVG: 3000 -5.21869 -21.708 -42.6978 -21.708 2.25197 -0.479065 -42.6978 -0.479065 10.0162 GPRESSAVG: 3000 -6.51578 -22.5897 -43.5701 -21.5658 3.018 -1.80737 -41.1133 1.12905 11.8903 TIMING: 3000 CPU: 25.9393, 0.00852557/step Wall: 25.9393, 0.00852557/step, 0.229717 hours remaining, 3640.015625 MB of memory in use. ENERGY: 3000 1901.6290 10295.6890 6928.3741 87.6067 -67768.2608 -721.1082 0.0000 0.0000 21914.5664 -27361.5037 309.7380 -49276.0701 -27260.8449 311.3697 -215.3494 -196.1896 312820.9352 2.3498 2.7975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 30.241 LDB: ============== END OF LOAD BALANCING =============== 30.2411 LDB: =============== DONE WITH MIGRATION ================ 30.2428 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30.5816 LDB: Largest compute 1620 load 0.039511 is 13.3% of average load 0.296639 LDB: Average compute 0.010153 is 3.4% of average load 0.296639 LDB: TIME 30.5842 LOAD: AVG 0.296639 MAX 0.329813 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3640.02 MB LDB: TIME 30.5858 LOAD: AVG 0.296639 MAX 0.329813 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3640.02 MB LDB: TIME 30.5929 LOAD: AVG 0.296639 MAX 0.312897 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3640.02 MB LDB: ============== END OF LOAD BALANCING =============== 30.5956 LDB: =============== DONE WITH MIGRATION ================ 30.5978 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 0.003 seconds, 3652.016 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 -0.237266 101.508 59.9777 101.508 -347.249 -15.0569 59.9777 -15.0569 -187.779 GPRESSURE: 3500 47.1321 128.547 207.487 156.957 -357.481 -157.208 -76.2824 1.97146 -140.565 PRESSAVG: 3500 -17.2201 10.3914 -5.00782 10.3914 4.1285 -15.6138 -5.00782 -15.6138 6.73769 GPRESSAVG: 3500 -16.8915 11.8061 -3.69881 9.54046 2.68915 -17.66 -6.08958 -17.5364 9.00345 TIMING: 3500 CPU: 30.2026, 0.0085267/step Wall: 30.2026, 0.0085267/step, 0.228563 hours remaining, 3652.015625 MB of memory in use. ENERGY: 3500 1842.1574 10443.8032 6854.5208 74.0337 -67920.2072 -609.4270 0.0000 0.0000 21939.4990 -27375.6201 310.0904 -49315.1191 -27191.1203 309.1297 -178.4220 -150.3048 311164.7091 -2.1180 -1.7330 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 0.003 seconds, 3658.016 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 -254.353 -13.7947 -248.375 -13.7947 -436.69 -288.578 -248.375 -288.578 -433.225 GPRESSURE: 4000 -189.376 -6.77799 -257.95 -103.719 -493.903 -110.305 -130.064 -229.815 -403.884 PRESSAVG: 4000 -17.5578 -12.2518 -48.1475 -12.2518 -23.1789 58.1678 -48.1475 58.1678 -10.0357 GPRESSAVG: 4000 -20.2102 -11.9282 -50.5174 -13.6398 -23.2039 56.2611 -49.2401 57.7091 -9.86593 TIMING: 4000 CPU: 34.4482, 0.00849109/step Wall: 34.4482, 0.00849109/step, 0.226429 hours remaining, 3658.015625 MB of memory in use. ENERGY: 4000 1872.3332 10366.0066 6915.8864 83.0165 -67430.6144 -823.8962 0.0000 0.0000 21798.1427 -27219.1252 308.0925 -49017.2679 -27134.2664 310.4035 -374.7560 -362.3877 310583.2339 -16.9241 -17.7600 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 0.003 seconds, 3676.016 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 433.643 -84.6534 -107.908 -84.6534 445.624 262.904 -107.908 262.904 -138.228 GPRESSURE: 4500 426.226 27.1267 20.4084 -66.5629 483.439 142.749 -122.265 39.166 -153.987 PRESSAVG: 4500 6.9567 21.0877 -58.8455 21.0877 3.73788 29.0425 -58.8455 29.0425 3.99509 GPRESSAVG: 4500 6.50985 21.0816 -58.8341 20.8216 3.32858 30.9069 -58.987 25.6963 2.92253 TIMING: 4500 CPU: 38.6816, 0.00846685/step Wall: 38.6816, 0.00846685/step, 0.224607 hours remaining, 3676.015625 MB of memory in use. ENERGY: 4500 1868.4104 10309.5500 6898.6144 91.6573 -67563.9621 -683.0844 0.0000 0.0000 21822.8126 -27256.0020 308.4412 -49078.8146 -27095.8600 309.9084 247.0132 251.8927 310725.5564 4.8966 4.2537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 43.8263 LDB: ============== END OF LOAD BALANCING =============== 43.8264 LDB: =============== DONE WITH MIGRATION ================ 43.8274 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44.1674 LDB: Largest compute 1576 load 0.039041 is 13.1% of average load 0.297960 LDB: Average compute 0.010172 is 3.4% of average load 0.297960 LDB: TIME 44.1698 LOAD: AVG 0.29796 MAX 0.334228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3676.02 MB LDB: TIME 44.1713 LOAD: AVG 0.29796 MAX 0.334228 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3676.02 MB LDB: TIME 44.1765 LOAD: AVG 0.29796 MAX 0.314282 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3676.02 MB LDB: ============== END OF LOAD BALANCING =============== 44.1787 LDB: =============== DONE WITH MIGRATION ================ 44.1806 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, 3682.016 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 -241.694 256.068 -114.475 256.068 -47.7841 -379.417 -114.475 -379.417 164.002 GPRESSURE: 5000 -203.022 249.89 137.998 231.388 53.0741 -235.438 -335.254 -251.928 134.363 PRESSAVG: 5000 11.3813 41.4569 20.5597 41.4569 -14.342 -8.11398 20.5597 -8.11398 9.20667 GPRESSAVG: 5000 12.395 42.0878 21.2726 40.9969 -14.9079 -7.7237 22.1095 -8.6343 8.98301 TIMING: 5000 CPU: 42.9404, 0.00851751/step Wall: 42.9404, 0.00851751/step, 0.224768 hours remaining, 3682.015625 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 1889.7044 10302.4611 6915.3797 80.2617 -67572.0315 -783.9953 0.0000 0.0000 21915.1281 -27253.0918 309.7459 -49168.2199 -27055.6450 310.1663 -41.8255 -5.1950 311345.6091 2.0820 2.1567 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 -590.545 86.8218 -327.596 86.8218 -568.741 -163.747 -327.596 -163.747 -451.335 GPRESSURE: 5500 -676.989 -91.0822 -401.263 366.051 -472.763 -112.576 -270.355 -18.1908 -424.667 PRESSAVG: 5500 6.03171 78.2443 32.1072 78.2443 -4.49224 -5.45844 32.1072 -5.45844 -13.4248 GPRESSAVG: 5500 5.30794 78.1253 32.474 78.5215 -4.47777 -8.01289 34.4487 -3.77731 -12.9829 TIMING: 5500 CPU: 47.2072, 0.0085337/step Wall: 47.2072, 0.0085337/step, 0.22401 hours remaining, 3688.015625 MB of memory in use. ENERGY: 5500 1893.4871 10425.7155 6849.8668 91.3991 -67792.3340 -670.6702 0.0000 0.0000 21992.0720 -27210.4636 310.8334 -49202.5356 -27024.7878 310.0967 -536.8735 -524.8065 310954.6654 -3.9618 -4.0509 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 -107.134 86.8365 -336.593 86.8365 161.305 560.172 -336.593 560.172 -383.478 GPRESSURE: 6000 84.2 105.616 -375.536 -40.7361 -8.32279 415.485 -229.104 454.719 -313.994 PRESSAVG: 6000 -5.85797 51.6709 34.6824 51.6709 -11.2765 48.8939 34.6824 48.8939 -7.10103 GPRESSAVG: 6000 -3.76029 50.7202 32.9121 50.9434 -12.5677 46.0156 34.8179 46.6555 -6.41378 TIMING: 6000 CPU: 51.5805, 0.00874658/step Wall: 51.5805, 0.00874658/step, 0.228383 hours remaining, 3694.015625 MB of memory in use. ENERGY: 6000 1850.9500 10394.1123 6873.8525 96.3661 -67813.2536 -626.6369 0.0000 0.0000 21950.2673 -27274.3422 310.2426 -49224.6095 -27054.1428 310.1499 -109.7691 -79.3722 310230.3457 -8.0785 -7.5806 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 645.223 1.88553 -266.494 1.88553 247.489 65.4963 -266.494 65.4963 476.74 GPRESSURE: 6500 611.74 -253.393 -450.863 4.04291 369.492 16.8349 -121.619 227.694 497.117 PRESSAVG: 6500 -1.43061 47.4638 -7.79016 47.4638 4.43993 8.18169 -7.79016 8.18169 -3.46472 GPRESSAVG: 6500 -4.15316 47.1547 -7.82084 46.6641 4.48356 6.27017 -7.19278 10.3036 -2.23718 TIMING: 6500 CPU: 55.8685, 0.00857604/step Wall: 55.8685, 0.00857604/step, 0.222739 hours remaining, 3700.015625 MB of memory in use. ENERGY: 6500 1834.5780 10178.3735 6911.5458 83.4004 -68083.4997 -566.0033 0.0000 0.0000 21848.7167 -27792.8886 308.8073 -49641.6052 -27712.4352 308.9352 456.4839 492.7829 310282.2630 -0.1518 -0.6356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 57.6229 LDB: ============== END OF LOAD BALANCING =============== 57.6231 LDB: =============== DONE WITH MIGRATION ================ 57.624 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57.9619 LDB: Largest compute 652 load 0.038705 is 13.0% of average load 0.297894 LDB: Average compute 0.010191 is 3.4% of average load 0.297894 LDB: TIME 57.9642 LOAD: AVG 0.297894 MAX 0.330208 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.02 MB LDB: TIME 57.9656 LOAD: AVG 0.297894 MAX 0.330208 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3700.02 MB LDB: TIME 57.9697 LOAD: AVG 0.297894 MAX 0.314137 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3700.02 MB LDB: ============== END OF LOAD BALANCING =============== 57.9717 LDB: =============== DONE WITH MIGRATION ================ 57.9734 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 -219.581 -207.524 -50.3527 -207.524 313.596 -117.386 -50.3527 -117.386 -151.22 GPRESSURE: 7000 -129.946 -339.021 -90.3422 -180.889 394.947 45.7227 194.102 -118.149 -260.844 PRESSAVG: 7000 15.5569 -29.8186 -0.944901 -29.8186 5.67365 29.9937 -0.944901 29.9937 6.19831 GPRESSAVG: 7000 13.8618 -30.1061 0.238628 -31.0832 3.68733 30.8101 0.376012 30.5863 5.4496 TIMING: 7000 CPU: 60.1315, 0.008526/step Wall: 60.1315, 0.008526/step, 0.220255 hours remaining, 3706.015625 MB of memory in use. ENERGY: 7000 1885.8085 10274.7479 6882.6124 83.7796 -67899.1572 -571.8959 0.0000 0.0000 21950.1438 -27393.9609 310.2408 -49344.1046 -27197.8724 309.0468 -19.0684 1.3860 309997.3251 9.1430 7.6662 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 438.302 80.3554 -189.493 80.3554 1030.29 -138.324 -189.493 -138.324 946.667 GPRESSURE: 7500 512.819 54.6143 -93.9799 163.766 942.73 -210.249 -248.685 -30.1028 1008.4 PRESSAVG: 7500 13.7726 -10.3843 -18.7651 -10.3843 3.75314 10.4508 -18.7651 10.4508 6.07198 GPRESSAVG: 7500 13.4234 -9.98589 -16.3528 -7.7776 5.04651 10.9865 -19.4312 9.08057 5.31367 TIMING: 7500 CPU: 64.4204, 0.00857769/step Wall: 64.4204, 0.00857769/step, 0.220399 hours remaining, 3706.015625 MB of memory in use. ENERGY: 7500 1757.5968 10341.5397 6950.0755 88.5446 -67834.9505 -350.6809 0.0000 0.0000 22245.1628 -26802.7119 314.4106 -49047.8748 -26523.1331 311.3405 805.0854 821.3148 310303.6991 7.8659 7.9279 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 334.678 128.419 -292.674 128.419 235.694 46.3116 -292.674 46.3116 200.006 GPRESSURE: 8000 350.865 52.4674 -312.885 87.2683 370.826 259.192 -190.311 194.487 85.7977 PRESSAVG: 8000 -16.7207 -34.1131 -37.5978 -34.1131 14.3666 -15.841 -37.5978 -15.841 17.4428 GPRESSAVG: 8000 -17.0395 -33.4081 -37.0224 -36.2614 15.1484 -14.5584 -38.7932 -15.7205 18.4791 TIMING: 8000 CPU: 68.712, 0.00858334/step Wall: 68.712, 0.00858334/step, 0.219352 hours remaining, 3712.148438 MB of memory in use. ENERGY: 8000 1868.8745 10324.2596 6913.3703 80.9650 -67793.0702 -660.2892 0.0000 0.0000 22013.8411 -27252.0489 311.1411 -49265.8899 -27184.5925 312.9531 256.7923 269.1629 310743.9047 5.0296 5.5294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 71.3129 LDB: ============== END OF LOAD BALANCING =============== 71.3131 LDB: =============== DONE WITH MIGRATION ================ 71.3147 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71.6559 LDB: Largest compute 1312 load 0.038499 is 12.9% of average load 0.297657 LDB: Average compute 0.010197 is 3.4% of average load 0.297657 LDB: TIME 71.6584 LOAD: AVG 0.297657 MAX 0.337041 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.15 MB LDB: TIME 71.6601 LOAD: AVG 0.297657 MAX 0.337041 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3712.15 MB LDB: TIME 71.6632 LOAD: AVG 0.297657 MAX 0.313847 PROXIES: TOTAL 1116 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3712.15 MB LDB: ============== END OF LOAD BALANCING =============== 71.6653 LDB: =============== DONE WITH MIGRATION ================ 71.6676 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 -504.705 203.197 -170.899 203.197 -313.355 95.8502 -170.899 95.8502 -1638.84 GPRESSURE: 8500 -373.038 110.756 -315.28 187.821 -461.619 133.4 -193.005 -20.0883 -1593.74 PRESSAVG: 8500 15.0162 -5.5571 -4.78393 -5.5571 7.27496 84.6355 -4.78393 84.6355 -2.12409 GPRESSAVG: 8500 14.7892 -4.60243 -5.91514 -7.13995 9.03006 83.1339 -4.93606 84.4548 -1.57405 TIMING: 8500 CPU: 72.9551, 0.00848615/step Wall: 72.9551, 0.00848615/step, 0.21569 hours remaining, 3718.148438 MB of memory in use. ENERGY: 8500 1911.4685 10101.0427 6920.5076 92.2581 -67615.8191 -759.1457 0.0000 0.0000 21996.6429 -27353.0449 310.8981 -49349.6878 -27125.8022 309.4119 -818.9657 -809.4643 312011.2100 6.7224 7.4151 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 220.185 -247.674 -45.8696 -247.674 193.036 5.56553 -45.8696 5.56553 -168.51 GPRESSURE: 9000 174.222 -298.066 -57.2869 -262.375 274.798 87.8295 77.4 -197.573 -222.927 PRESSAVG: 9000 -2.61435 32.1621 32.6585 32.1621 -11.7584 42.9401 32.6585 42.9401 11.2095 GPRESSAVG: 9000 -2.92557 29.1559 33.1266 31.1848 -12.7096 44.428 32.7499 43.0548 11.1216 TIMING: 9000 CPU: 77.1861, 0.00846188/step Wall: 77.1861, 0.00846188/step, 0.213897 hours remaining, 3724.148438 MB of memory in use. ENERGY: 9000 1853.4266 10402.5880 6895.7932 81.6380 -67763.3558 -606.0940 0.0000 0.0000 22030.6844 -27105.3196 311.3792 -49136.0040 -26896.8241 310.7426 81.5702 75.3646 311021.5605 -1.0544 -1.5045 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 -702.398 91.2019 -143.6 91.2019 149.918 -326.433 -143.6 -326.433 736.191 GPRESSURE: 9500 -591.299 29.279 -13.5487 48.4084 141.51 -309.668 -92.823 -194.171 707.249 PRESSAVG: 9500 -7.47154 28.0192 50.2554 28.0192 10.3992 -43.1961 50.2554 -43.1961 5.62997 GPRESSAVG: 9500 -6.34819 28.1937 51.2183 26.605 9.88737 -44.192 51.3075 -44.0157 6.32547 TIMING: 9500 CPU: 81.4288, 0.0084854/step Wall: 81.4288, 0.0084854/step, 0.213313 hours remaining, 3730.148438 MB of memory in use. ENERGY: 9500 1806.8687 10295.9484 6908.4469 89.2505 -67939.8242 -521.0084 0.0000 0.0000 22083.8451 -27276.4732 312.1306 -49360.3182 -27101.8983 310.1565 61.2371 85.8200 311526.3643 2.8525 3.2882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 84.8849 LDB: ============== END OF LOAD BALANCING =============== 84.885 LDB: =============== DONE WITH MIGRATION ================ 84.8868 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85.2244 LDB: Largest compute 2953 load 0.038321 is 12.9% of average load 0.297513 LDB: Average compute 0.010164 is 3.4% of average load 0.297513 LDB: TIME 85.2275 LOAD: AVG 0.297513 MAX 0.329727 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.15 MB LDB: TIME 85.2291 LOAD: AVG 0.297513 MAX 0.329727 PROXIES: TOTAL 1116 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3730.15 MB LDB: TIME 85.2346 LOAD: AVG 0.297513 MAX 0.313786 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3730.15 MB LDB: ============== END OF LOAD BALANCING =============== 85.2367 LDB: =============== DONE WITH MIGRATION ================ 85.2394 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 -498.988 211.493 103.294 211.493 -945.459 -366.604 103.294 -366.604 -869.442 GPRESSURE: 10000 -465.667 211.765 142.129 142.779 -697.076 -284.517 44.0671 -360.692 -1108.28 PRESSAVG: 10000 1.73607 38.3682 2.78346 38.3682 -3.79544 27.424 2.78346 27.424 -17.4229 GPRESSAVG: 10000 3.30856 38.8842 2.98908 38.5363 -3.17865 28.5868 1.0553 25.6422 -17.1754 TIMING: 10000 CPU: 85.7001, 0.00854261/step Wall: 85.7001, 0.00854261/step, 0.213565 hours remaining, 3730.148438 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 1851.8293 10243.6233 6893.2803 82.1183 -67574.5891 -897.1934 0.0000 0.0000 21880.6486 -27520.2827 309.2586 -49400.9313 -27395.8064 309.1747 -771.2966 -757.0085 311157.9826 -6.4941 -5.6818 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 406.661 -311.637 132.881 -311.637 113.92 18.9345 132.881 18.9345 10.918 GPRESSURE: 10500 489.907 -255.766 131.941 -329.062 114.625 159.378 256.578 -174.225 10.6061 PRESSAVG: 10500 11.2745 -4.36699 -2.66794 -4.36699 21.4285 57.2568 -2.66794 57.2568 -6.52602 GPRESSAVG: 10500 10.1239 -5.31003 -2.78248 -3.84485 22.222 57.6423 -3.78591 57.3214 -7.93332 TIMING: 10500 CPU: 89.9614, 0.0085227/step Wall: 89.9614, 0.0085227/step, 0.211884 hours remaining, 3736.148438 MB of memory in use. ENERGY: 10500 1881.8366 10278.6817 6926.8043 72.1888 -67850.1404 -502.2320 0.0000 0.0000 21977.9700 -27214.8908 310.6341 -49192.8608 -26958.9420 309.7110 177.1663 205.0461 310646.1620 8.7257 8.1375 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 77.2844 89.831 41.1364 89.831 -1235.95 630.229 41.1364 630.229 -600.005 GPRESSURE: 11000 19.7699 188.864 98.7252 -18.4362 -1134.25 665.086 9.24045 597.44 -557.466 PRESSAVG: 11000 20.3201 -34.3835 56.6554 -34.3835 -1.19687 80.2986 56.6554 80.2986 -4.70255 GPRESSAVG: 11000 20.0849 -34.5192 55.9819 -36.5325 -1.36008 79.4774 54.1552 80.4227 -3.45255 TIMING: 11000 CPU: 94.272, 0.00862121/step Wall: 94.272, 0.00862121/step, 0.213136 hours remaining, 3736.148438 MB of memory in use. ENERGY: 11000 1907.6923 10399.3828 6905.7418 79.6891 -67582.9000 -870.5331 0.0000 0.0000 22015.4755 -27145.4516 311.1642 -49160.9271 -26887.5992 309.8992 -586.2226 -557.3145 311670.7050 4.8069 5.0908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 98.607 LDB: ============== END OF LOAD BALANCING =============== 98.6071 LDB: =============== DONE WITH MIGRATION ================ 98.6081 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98.9505 LDB: Largest compute 2953 load 0.040285 is 13.5% of average load 0.298523 LDB: Average compute 0.010211 is 3.4% of average load 0.298523 LDB: TIME 98.953 LOAD: AVG 0.298523 MAX 0.3306 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.15 MB LDB: TIME 98.9552 LOAD: AVG 0.298523 MAX 0.3306 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3736.15 MB LDB: TIME 98.9606 LOAD: AVG 0.298523 MAX 0.314902 PROXIES: TOTAL 1118 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3736.15 MB LDB: ============== END OF LOAD BALANCING =============== 98.963 LDB: =============== DONE WITH MIGRATION ================ 98.9649 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 174.771 -248.213 132.67 -248.213 270.969 3.6305 132.67 3.6305 398.069 GPRESSURE: 11500 121.041 -164.759 153.745 -62.4189 412.688 51.4618 144.733 -61.3234 437.411 PRESSAVG: 11500 -3.17262 11.1826 -62.8446 11.1826 5.88325 18.0504 -62.8446 18.0504 10.4049 GPRESSAVG: 11500 -2.65886 11.379 -61.621 11.0349 7.89318 19.7652 -62.9258 18.9843 10.0305 TIMING: 11500 CPU: 98.571, 0.00859804/step Wall: 98.571, 0.00859804/step, 0.211368 hours remaining, 3742.148438 MB of memory in use. ENERGY: 11500 1871.6931 10310.5124 6837.9082 75.4343 -67872.8233 -527.4313 0.0000 0.0000 22018.0778 -27286.6288 311.2010 -49304.7065 -27094.7565 311.2548 281.2698 323.7135 310886.3060 4.3718 5.0883 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 318.474 139.337 -167.719 139.337 279.292 254.988 -167.719 254.988 -204.193 GPRESSURE: 12000 222.354 -113.549 -53.6527 159.487 423.298 68.7356 -129.099 69.116 -167.082 PRESSAVG: 12000 -7.3825 -34.4527 10.0377 -34.4527 -12.824 -35.3411 10.0377 -35.3411 -1.33814 GPRESSAVG: 12000 -8.36438 -34.5444 9.98888 -33.1049 -14.75 -37.8045 5.8 -33.7773 -1.90383 TIMING: 12000 CPU: 102.817, 0.00849142/step Wall: 102.817, 0.00849142/step, 0.207568 hours remaining, 3742.148438 MB of memory in use. ENERGY: 12000 1870.4522 10263.8368 6939.3766 80.2518 -67506.5804 -690.4387 0.0000 0.0000 21918.1064 -27124.9953 309.7880 -49043.1017 -26963.8186 309.9232 131.1910 159.5233 311021.2642 -7.1816 -8.3394 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 -895.167 -221.92 -186.591 -221.92 -421.066 312.928 -186.591 312.928 -809.165 GPRESSURE: 12500 -1052.71 -230.608 -68.6184 -57.8104 -392.659 322.879 -231.211 275.962 -664.663 PRESSAVG: 12500 1.41278 -1.83941 52.9006 -1.83941 -3.42693 -0.296188 52.9006 -0.296188 -2.68249 GPRESSAVG: 12500 2.30707 0.0597676 54.4951 -2.22767 -0.693907 -0.150134 51.9014 1.6694 -3.40258 TIMING: 12500 CPU: 107.092, 0.00855027/step Wall: 107.092, 0.00855027/step, 0.207819 hours remaining, 3742.148438 MB of memory in use. ENERGY: 12500 1940.7677 10253.7128 6912.1174 86.6191 -67564.3601 -737.5319 0.0000 0.0000 21722.8986 -27385.7764 307.0290 -49108.6750 -27308.9147 310.9303 -708.4660 -703.3440 312437.7622 -1.5655 -0.5965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 112.245 LDB: ============== END OF LOAD BALANCING =============== 112.245 LDB: =============== DONE WITH MIGRATION ================ 112.246 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 112.584 LDB: Largest compute 3178 load 0.040445 is 13.6% of average load 0.298184 LDB: Average compute 0.010215 is 3.4% of average load 0.298184 LDB: TIME 112.588 LOAD: AVG 0.298184 MAX 0.326534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.15 MB LDB: TIME 112.589 LOAD: AVG 0.298184 MAX 0.326534 PROXIES: TOTAL 1118 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3742.15 MB LDB: TIME 112.593 LOAD: AVG 0.298184 MAX 0.314509 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3742.15 MB LDB: ============== END OF LOAD BALANCING =============== 112.596 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 112.598 WRITING COORDINATES TO DCD FILE AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 13000 TO 310 KELVIN. PRESSURE: 13000 -431.553 -11.3857 119.906 -11.3857 121.936 442.215 119.906 442.215 13.77 GPRESSURE: 13000 -355.081 39.9239 -14.0945 -3.10708 135.935 340.247 59.7385 410.93 35.7599 PRESSAVG: 13000 -4.66508 34.6139 -26.893 34.6139 -6.12894 58.5458 -26.893 58.5458 3.99729 GPRESSAVG: 13000 -3.83557 35.7424 -25.4668 32.7124 -6.01753 57.6054 -26.8977 55.7308 3.99543 TIMING: 13000 CPU: 111.366, 0.0085479/step Wall: 111.366, 0.0085479/step, 0.206574 hours remaining, 3742.148438 MB of memory in use. ENERGY: 13000 1847.6662 10287.6604 6888.6637 79.6038 -67795.9218 -689.4316 0.0000 0.0000 22015.3951 -27366.3643 311.1631 -49381.7593 -27126.1614 309.1511 -98.6159 -61.1287 309970.1284 -2.2656 -1.9526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 13500 TO 310 KELVIN. PRESSURE: 13500 178.348 -90.397 -11.9648 -90.397 302.212 113.678 -11.9648 113.678 486.851 GPRESSURE: 13500 283.777 -3.02591 145.489 -33.7687 341.906 36.3342 -83.0831 287.011 389.094 PRESSAVG: 13500 21.7302 -26.1277 -66.5189 -26.1277 24.8936 -3.25329 -66.5189 -3.25329 10.4358 GPRESSAVG: 13500 22.7744 -25.0956 -64.876 -25.4669 24.6123 -3.62408 -68.4396 -2.28765 9.70446 TIMING: 13500 CPU: 115.595, 0.00845871/step Wall: 115.595, 0.00845871/step, 0.203244 hours remaining, 3742.148438 MB of memory in use. ENERGY: 13500 1946.3460 10354.2279 6905.6275 75.0445 -68078.4960 -425.7272 0.0000 0.0000 21944.1491 -27278.8281 310.1561 -49222.9772 -27085.7587 311.3696 322.4705 338.2592 310212.7985 19.0199 19.0304 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 -127.388 259.462 220.728 259.462 -344.377 -156.328 220.728 -156.328 314.442 GPRESSURE: 14000 -31.3117 235.914 125.246 272.098 -406.821 -239.195 148.179 42.9206 248.409 PRESSAVG: 14000 6.07468 32.4372 -91.3826 32.4372 -3.94963 6.40184 -91.3826 6.40184 -0.917751 GPRESSAVG: 14000 4.33857 32.3509 -92.2933 33.3653 -3.74364 8.7261 -90.4148 3.97626 -0.224556 TIMING: 14000 CPU: 119.896, 0.00860093/step Wall: 119.896, 0.00860093/step, 0.205467 hours remaining, 3742.148438 MB of memory in use. ENERGY: 14000 1851.7624 10095.0056 6894.7071 85.4462 -67442.0770 -899.1686 0.0000 0.0000 22094.4847 -27319.8396 312.2809 -49414.3243 -27196.7420 311.2266 -52.4411 -63.2413 310747.9418 0.4024 0.1235 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 803.216 67.9126 6.55562 67.9126 549.292 263.441 6.55562 263.441 418.863 GPRESSURE: 14500 797.283 -50.0118 96.0265 168.233 618.369 212.114 30.1304 320.709 474.858 PRESSAVG: 14500 -3.45656 16.0792 -24.6299 16.0792 -6.90807 25.512 -24.6299 25.512 -7.26739 GPRESSAVG: 14500 -4.5681 17.577 -25.3105 15.9993 -5.09739 26.5672 -25.192 23.5472 -6.08978 TIMING: 14500 CPU: 124.154, 0.00851634/step Wall: 124.154, 0.00851634/step, 0.202263 hours remaining, 3742.148438 MB of memory in use. ENERGY: 14500 1811.0130 10162.3740 6895.6225 79.4520 -67710.6636 -589.1246 0.0000 0.0000 22041.8888 -27309.4379 311.5376 -49351.3267 -27043.1425 310.0827 590.4571 630.1698 310136.0758 -5.8773 -5.2518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 125.909 LDB: ============== END OF LOAD BALANCING =============== 125.91 LDB: =============== DONE WITH MIGRATION ================ 125.911 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 126.25 LDB: Largest compute 3228 load 0.039426 is 13.2% of average load 0.297952 LDB: Average compute 0.010190 is 3.4% of average load 0.297952 LDB: TIME 126.253 LOAD: AVG 0.297952 MAX 0.324413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.15 MB LDB: TIME 126.255 LOAD: AVG 0.297952 MAX 0.324413 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3742.15 MB LDB: TIME 126.26 LOAD: AVG 0.297952 MAX 0.314259 PROXIES: TOTAL 1115 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3742.15 MB LDB: ============== END OF LOAD BALANCING =============== 126.263 LDB: =============== DONE WITH MIGRATION ================ 126.265 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 -45.3082 -148.181 187.686 -148.181 11.7074 -189.72 187.686 -189.72 -7.25908 GPRESSURE: 15000 -99.6931 88.6235 107.603 -83.8972 -54.5657 -314.049 34.3101 104.657 141.517 PRESSAVG: 15000 -14.177 -33.116 18.4936 -33.116 11.9736 5.88732 18.4936 5.88732 -1.02017 GPRESSAVG: 15000 -14.4783 -33.6758 18.2242 -32.8224 10.9207 5.08242 19.3802 3.97101 0.201485 TIMING: 15000 CPU: 128.408, 0.00850841/step Wall: 128.408, 0.00850841/step, 0.200893 hours remaining, 3742.148438 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 1836.7181 10294.5984 6855.2750 86.6717 -67754.9887 -706.9468 0.0000 0.0000 22012.7843 -27375.8880 311.1262 -49388.6723 -27179.5379 309.8068 -13.6200 -4.2472 310343.7664 -1.0745 -1.1187 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 -53.8061 -222.421 -49.7114 -222.421 196.885 378.996 -49.7114 378.996 -427.007 GPRESSURE: 15500 -143.23 -146.085 114.641 -38.6574 264.327 362.935 -98.6922 475.996 -385.314 PRESSAVG: 15500 -11.0559 3.87333 64.5167 3.87333 -8.49824 -63.7876 64.5167 -63.7876 -3.7994 GPRESSAVG: 15500 -11.4883 0.972094 64.2253 3.7033 -7.18529 -63.8458 63.2104 -61.5443 -4.65868 TIMING: 15500 CPU: 132.635, 0.00845494/step Wall: 132.635, 0.00845494/step, 0.198456 hours remaining, 3742.148438 MB of memory in use. ENERGY: 15500 1909.5161 10224.2804 6847.3945 90.4113 -67850.5140 -589.5605 0.0000 0.0000 21811.8001 -27556.6722 308.2855 -49368.4723 -27575.8809 309.3595 -94.6426 -88.0722 310841.7874 -7.7845 -7.7774 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 234.417 270.966 195.638 270.966 290.339 226.375 195.638 226.375 532.779 GPRESSURE: 16000 337.37 213.811 127.594 509.953 289.831 110.45 80.7453 87.8823 387.262 PRESSAVG: 16000 6.67504 19.9442 11.8194 19.9442 -3.35321 -16.8121 11.8194 -16.8121 -0.352572 GPRESSAVG: 16000 7.14552 19.1944 11.1164 18.674 -4.02128 -17.8732 10.7955 -18.561 0.478666 TIMING: 16000 CPU: 136.877, 0.00848305/step Wall: 136.877, 0.00848305/step, 0.197938 hours remaining, 3742.148438 MB of memory in use. ENERGY: 16000 1918.0031 10257.0171 6836.7918 94.7556 -68036.5548 -520.5292 0.0000 0.0000 21963.1328 -27487.3837 310.4244 -49450.5165 -27410.0030 309.2151 352.5114 338.1544 309804.8349 0.9898 1.2010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 139.48 LDB: ============== END OF LOAD BALANCING =============== 139.48 LDB: =============== DONE WITH MIGRATION ================ 139.481 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 139.816 LDB: Largest compute 1312 load 0.040288 is 13.5% of average load 0.298197 LDB: Average compute 0.010204 is 3.4% of average load 0.298197 LDB: TIME 139.819 LOAD: AVG 0.298197 MAX 0.328215 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.15 MB LDB: TIME 139.821 LOAD: AVG 0.298197 MAX 0.328215 PROXIES: TOTAL 1115 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3742.15 MB LDB: TIME 139.825 LOAD: AVG 0.298197 MAX 0.314565 PROXIES: TOTAL 1114 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3742.15 MB LDB: ============== END OF LOAD BALANCING =============== 139.827 LDB: =============== DONE WITH MIGRATION ================ 139.829 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 467.481 -216.621 478.705 -216.621 384.009 334.854 478.705 334.854 1025.56 GPRESSURE: 16500 510.398 -200.778 315.382 -12.1515 475.608 283.079 448.023 -0.790325 958.812 PRESSAVG: 16500 -3.50068 -47.1709 -15.0764 -47.1709 -5.0591 43.5306 -15.0764 43.5306 13.8678 GPRESSAVG: 16500 -3.66315 -45.4596 -15.9048 -46.8527 -4.1366 44.1486 -15.8481 42.0807 12.8636 TIMING: 16500 CPU: 142.863, 0.0119721/step Wall: 142.863, 0.0119721/step, 0.277687 hours remaining, 3742.148438 MB of memory in use. ENERGY: 16500 1903.0853 10350.0073 6921.5603 86.0187 -67976.1174 -626.4812 0.0000 0.0000 22081.4225 -27260.5044 312.0963 -49341.9269 -26916.1572 309.5266 625.6836 648.2727 308971.0370 1.7693 1.6879 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 -245.883 -68.8146 -120.201 -68.8146 -411.694 610.061 -120.201 610.061 360.3 GPRESSURE: 17000 -199.387 217.37 -153.772 -75.4127 -467.085 528.421 -64.9017 413.672 362.713 PRESSAVG: 17000 4.17447 -10.714 -13.0533 -10.714 -19.3902 28.557 -13.0533 28.557 -3.12968 GPRESSAVG: 17000 3.978 -10.2811 -11.256 -11.5102 -18.0326 27.3086 -14.8896 28.5042 -3.62292 TIMING: 17000 CPU: 147.106, 0.00848488/step Wall: 147.106, 0.00848488/step, 0.195624 hours remaining, 3742.148438 MB of memory in use. ENERGY: 17000 1806.2101 10467.8460 6905.6218 76.3481 -67648.6009 -798.8760 0.0000 0.0000 21897.4555 -27293.9954 309.4961 -49191.4509 -27147.9475 311.2230 -99.0925 -101.2531 309985.3967 -6.1151 -5.8925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE AT STEP 17500 WRITING COORDINATES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 17500 TO 310 KELVIN. PRESSURE: 17500 -75.5865 -177.843 -209.029 -177.843 -250.343 -236.202 -209.029 -236.202 -283.896 GPRESSURE: 17500 23.1046 -19.2403 -107.084 -112.019 -267.824 -76.4129 -225.948 -490.202 -246.159 PRESSAVG: 17500 10.4827 -38.5755 -46.3472 -38.5755 -1.22898 71.3991 -46.3472 71.3991 9.79886 GPRESSAVG: 17500 7.9807 -39.8663 -46.753 -39.05 -1.4079 72.2065 -45.6022 69.8328 8.06142 TIMING: 17500 CPU: 151.319, 0.00842761/step Wall: 151.319, 0.00842762/step, 0.193133 hours remaining, 3742.148438 MB of memory in use. ENERGY: 17500 1886.2699 10425.4454 6863.0587 78.0189 -67852.7197 -707.7453 0.0000 0.0000 22060.3644 -27247.3078 311.7987 -49307.6722 -27000.3250 310.6796 -203.2751 -163.6262 309152.6097 6.3509 4.8781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 154.753 LDB: ============== END OF LOAD BALANCING =============== 154.753 LDB: =============== DONE WITH MIGRATION ================ 154.755 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 155.091 LDB: Largest compute 131 load 0.037389 is 12.5% of average load 0.299199 LDB: Average compute 0.010213 is 3.4% of average load 0.299199 LDB: TIME 155.094 LOAD: AVG 0.299199 MAX 0.32446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.15 MB LDB: TIME 155.096 LOAD: AVG 0.299199 MAX 0.32446 PROXIES: TOTAL 1114 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3742.15 MB LDB: TIME 155.099 LOAD: AVG 0.299199 MAX 0.315618 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3742.15 MB LDB: ============== END OF LOAD BALANCING =============== 155.101 LDB: =============== DONE WITH MIGRATION ================ 155.103 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 -51.5004 202.053 -74.6433 202.053 13.6195 578.711 -74.6433 578.711 360.509 GPRESSURE: 18000 -14.8337 171.588 44.0325 64.3054 176.38 516.572 140.267 386.797 226.775 PRESSAVG: 18000 0.983999 -14.329 -75.0563 -14.329 14.1021 1.81798 -75.0563 1.81798 17.7034 GPRESSAVG: 18000 1.34189 -13.1199 -75.0883 -15.7535 12.6473 3.43858 -75.0016 1.8296 16.8715 TIMING: 18000 CPU: 155.553, 0.00846661/step Wall: 155.553, 0.00846661/step, 0.19285 hours remaining, 3742.148438 MB of memory in use. ENERGY: 18000 1847.0793 10330.3274 6912.6771 95.6989 -67939.4561 -499.4103 0.0000 0.0000 21853.2646 -27399.8191 308.8716 -49253.0837 -27218.8134 310.2450 107.5428 129.4406 309488.5511 10.9298 10.2869 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 -366.125 -24.7041 -152.458 -24.7041 -513.769 -39.2247 -152.458 -39.2247 -541.443 GPRESSURE: 18500 -569.494 91.2947 -170.93 -129.285 -252.121 -6.45132 -120.243 -85.3033 -457.189 PRESSAVG: 18500 -10.6436 12.9855 -10.5729 12.9855 -19.4439 52.6328 -10.5729 52.6328 14.1788 GPRESSAVG: 18500 -10.4805 15.5668 -11.1135 14.3489 -19.3221 51.5711 -10.3569 56.0203 15.0161 TIMING: 18500 CPU: 159.837, 0.0085682/step Wall: 159.837, 0.0085682/step, 0.193974 hours remaining, 3748.148438 MB of memory in use. ENERGY: 18500 1862.7207 10538.1445 6838.6964 81.8234 -67409.9812 -980.3123 0.0000 0.0000 22010.2322 -27058.6763 311.0901 -49068.9085 -26886.0511 310.6267 -473.7792 -426.2680 310553.5676 -5.3029 -4.9288 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 618.329 -103.723 -344.678 -103.723 646.154 130.121 -344.678 130.121 1007.53 GPRESSURE: 19000 772.371 -292.803 -416.288 -109.193 582.924 -2.89597 -224.804 148.46 1035.22 PRESSAVG: 19000 18.0814 -13.5173 -10.1055 -13.5173 -7.94955 -3.95621 -10.1055 -3.95621 17.6599 GPRESSAVG: 19000 18.8696 -15.1868 -8.33823 -15.5439 -8.42478 -4.95934 -7.99109 -3.6518 17.5373 TIMING: 19000 CPU: 164.128, 0.0085826/step Wall: 164.128, 0.0085826/step, 0.193109 hours remaining, 3748.148438 MB of memory in use. ENERGY: 19000 1866.0166 10258.0377 6897.9851 92.0665 -68035.3007 -386.4140 0.0000 0.0000 21841.3046 -27466.3040 308.7025 -49307.6087 -27387.3592 312.1482 757.3376 796.8384 309676.2270 9.2639 9.3274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 168.466 LDB: ============== END OF LOAD BALANCING =============== 168.466 LDB: =============== DONE WITH MIGRATION ================ 168.467 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 168.811 LDB: Largest compute 2978 load 0.039225 is 13.2% of average load 0.297871 LDB: Average compute 0.010221 is 3.4% of average load 0.297871 LDB: TIME 168.813 LOAD: AVG 0.297871 MAX 0.329838 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.15 MB LDB: TIME 168.816 LOAD: AVG 0.297871 MAX 0.329838 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3748.15 MB LDB: TIME 168.82 LOAD: AVG 0.297871 MAX 0.31408 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3748.15 MB LDB: ============== END OF LOAD BALANCING =============== 168.822 LDB: =============== DONE WITH MIGRATION ================ 168.824 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 -494.494 11.0971 -250.165 11.0971 344.842 -4.93602 -250.165 -4.93602 -431.73 GPRESSURE: 19500 -385.437 -41.1652 -233.581 -59.2562 240.48 63.8602 -137.557 85.1139 -459.037 PRESSAVG: 19500 7.62372 -20.2205 1.60267 -20.2205 -15.575 -19.9106 1.60267 -19.9106 15.9493 GPRESSAVG: 19500 5.55693 -20.6351 0.901856 -19.5139 -16.352 -18.9234 0.847611 -21.9211 14.1395 TIMING: 19500 CPU: 168.444, 0.00863245/step Wall: 168.444, 0.00863245/step, 0.193031 hours remaining, 3748.148438 MB of memory in use. ENERGY: 19500 1877.4872 10339.7269 6921.5459 76.7137 -67903.4190 -730.5756 0.0000 0.0000 21811.5526 -27606.9683 308.2820 -49418.5209 -27588.4306 311.4132 -193.7944 -201.3314 310357.6236 2.6660 1.1148 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 47.743 67.438 -355.63 67.438 598.253 -162.951 -355.63 -162.951 -308.968 GPRESSURE: 20000 271.489 -49.3391 -341.513 -59.1207 418.309 -359.102 -224.468 -223.826 -283.367 PRESSAVG: 20000 1.92797 -45.1202 -36.4267 -45.1202 -8.34707 -43.7238 -36.4267 -43.7238 -1.40814 GPRESSAVG: 20000 2.9217 -46.85 -35.5615 -46.7838 -6.78497 -46.6936 -36.1332 -41.9916 -0.61776 TIMING: 20000 CPU: 172.694, 0.00849918/step Wall: 172.694, 0.00849919/step, 0.188871 hours remaining, 3748.148438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 1857.7584 10278.0510 6904.6883 74.5750 -67984.9907 -665.3487 0.0000 0.0000 21967.4116 -27567.8550 310.4849 -49535.2666 -27445.4188 309.8967 112.3429 135.4771 310379.8870 -2.6091 -1.4937 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 -381.459 343.463 -292.754 343.463 297.556 -239.656 -292.754 -239.656 590.199 GPRESSURE: 20500 -306.453 319.813 -97.7404 392.047 321.275 -315.779 -358.464 -196.502 620.894 PRESSAVG: 20500 -2.62267 32.8601 -42.6367 32.8601 7.5658 -40.6621 -42.6367 -40.6621 -2.64532 GPRESSAVG: 20500 -3.58681 31.8011 -43.2499 33.0725 7.30009 -39.1237 -43.2142 -39.9271 -3.7799 TIMING: 20500 CPU: 176.977, 0.00856619/step Wall: 176.977, 0.00856619/step, 0.18917 hours remaining, 3748.148438 MB of memory in use. ENERGY: 20500 1856.5099 10414.6955 6960.4619 93.0382 -67896.8242 -617.4042 0.0000 0.0000 22001.4829 -27188.0400 310.9665 -49189.5228 -26899.0770 310.0175 168.7651 211.9053 311098.2334 0.7659 -0.0222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 182.13 LDB: ============== END OF LOAD BALANCING =============== 182.13 LDB: =============== DONE WITH MIGRATION ================ 182.131 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 182.474 LDB: Largest compute 134 load 0.038473 is 12.9% of average load 0.299187 LDB: Average compute 0.010233 is 3.4% of average load 0.299187 LDB: TIME 182.477 LOAD: AVG 0.299187 MAX 0.326524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.15 MB LDB: TIME 182.479 LOAD: AVG 0.299187 MAX 0.326524 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3748.15 MB LDB: TIME 182.483 LOAD: AVG 0.299187 MAX 0.31549 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3748.15 MB LDB: ============== END OF LOAD BALANCING =============== 182.485 LDB: =============== DONE WITH MIGRATION ================ 182.487 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 244.565 -104.397 263.445 -104.397 -110.12 299.061 263.445 299.061 319.945 GPRESSURE: 21000 313.213 -14.8156 -10.2142 -200.343 -153.357 271.19 322.76 290.491 260.233 PRESSAVG: 21000 7.48744 1.79678 19.6418 1.79678 3.69879 -9.0377 19.6418 -9.0377 -4.66078 GPRESSAVG: 21000 7.93293 1.76607 20.0172 -0.0954326 4.63741 -9.1843 18.5767 -11.8535 -4.18953 TIMING: 21000 CPU: 181.253, 0.00855201/step Wall: 181.253, 0.00855201/step, 0.187669 hours remaining, 3754.148438 MB of memory in use. ENERGY: 21000 1856.3444 10392.3378 6912.2849 88.5456 -67976.1309 -592.4031 0.0000 0.0000 21911.1401 -27407.8811 309.6896 -49319.0212 -27262.8976 310.7419 151.4631 140.0296 309928.5073 2.1752 2.7936 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 -7.35844 -99.9065 171.907 -99.9065 1.23767 -13.1388 171.907 -13.1388 400.296 GPRESSURE: 21500 -21.174 20.2633 191.505 92.2029 146.449 112.341 158.058 91.8461 339.936 PRESSAVG: 21500 -2.74505 -48.2308 -12.6137 -48.2308 -13.6548 -3.32197 -12.6137 -3.32197 -9.0183 GPRESSAVG: 21500 -0.719273 -51.3867 -13.3657 -48.8091 -13.9384 -2.03412 -12.3559 -3.7388 -9.8989 TIMING: 21500 CPU: 185.516, 0.00852609/step Wall: 185.516, 0.00852609/step, 0.185916 hours remaining, 3754.148438 MB of memory in use. ENERGY: 21500 1891.5904 10251.0662 6916.4350 87.9881 -68050.2107 -625.7653 0.0000 0.0000 21994.2343 -27534.6621 310.8640 -49528.8963 -27340.9736 309.7377 131.3919 155.0705 309226.2949 -8.4727 -8.1855 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 231.28 -98.5315 -62.0489 -98.5315 334.509 -1.53901 -62.0489 -1.53901 148.493 GPRESSURE: 22000 180.764 161.03 54.6993 -330.413 586.039 124.733 -347.802 77.5387 51.9264 PRESSAVG: 22000 -2.51665 -9.86177 7.14769 -9.86177 7.91562 -29.7915 7.14769 -29.7915 -2.52504 GPRESSAVG: 22000 -2.31163 -8.93737 7.29378 -9.33146 6.26126 -28.9341 7.7729 -32.3482 -2.98847 TIMING: 22000 CPU: 189.78, 0.00852792/step Wall: 189.78, 0.00852792/step, 0.184772 hours remaining, 3754.148438 MB of memory in use. ENERGY: 22000 1842.9799 10340.3537 6891.5506 72.6906 -68060.5526 -682.2916 0.0000 0.0000 21935.3985 -27659.8709 310.0324 -49595.2694 -27428.7157 308.4874 238.0943 272.9099 310000.1199 0.9580 0.3204 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 -481.004 68.0295 114.699 68.0295 -520.624 -436.636 114.699 -436.636 319.054 GPRESSURE: 22500 -548.693 7.41679 224.505 15.9801 -381.97 -440.548 174.656 -359.839 363.201 PRESSAVG: 22500 -2.033 -11.1577 34.7099 -11.1577 11.5784 -9.1047 34.7099 -9.1047 17.1763 GPRESSAVG: 22500 -2.85619 -9.51372 35.9934 -8.45519 12.9137 -9.55442 36.2346 -9.02311 16.4981 TIMING: 22500 CPU: 194.045, 0.00852971/step Wall: 194.045, 0.00852971/step, 0.183626 hours remaining, 3754.148438 MB of memory in use. ENERGY: 22500 1884.3032 10211.4753 6895.3027 80.8398 -67913.0317 -663.7961 0.0000 0.0000 21782.7416 -27722.1651 307.8748 -49504.9068 -27578.7564 308.7463 -227.5245 -189.1541 309572.5249 8.9072 8.8519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 195.806 LDB: ============== END OF LOAD BALANCING =============== 195.807 LDB: =============== DONE WITH MIGRATION ================ 195.808 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 196.155 LDB: Largest compute 1854 load 0.039316 is 13.1% of average load 0.299264 LDB: Average compute 0.010241 is 3.4% of average load 0.299264 LDB: TIME 196.157 LOAD: AVG 0.299264 MAX 0.333938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.15 MB LDB: TIME 196.16 LOAD: AVG 0.299264 MAX 0.333938 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3754.15 MB LDB: TIME 196.164 LOAD: AVG 0.299264 MAX 0.315519 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3754.15 MB LDB: ============== END OF LOAD BALANCING =============== 196.167 LDB: =============== DONE WITH MIGRATION ================ 196.168 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 151.594 -17.4979 11.7194 -17.4979 117.295 -212.565 11.7194 -212.565 209.03 GPRESSURE: 23000 71.2728 -54.1943 43.6241 42.5343 156.817 -69.8306 -15.4478 -242.17 333.614 PRESSAVG: 23000 -0.782765 2.06592 66.5844 2.06592 -9.2053 -50.0189 66.5844 -50.0189 3.59221 GPRESSAVG: 23000 -1.60087 4.28685 66.3732 2.28682 -11.2527 -49.1514 67.3978 -52.0128 4.15856 TIMING: 23000 CPU: 198.325, 0.00856026/step Wall: 198.325, 0.00856026/step, 0.183094 hours remaining, 3754.148438 MB of memory in use. ENERGY: 23000 1815.0169 10270.9186 6853.8414 85.8694 -68052.6340 -554.6143 0.0000 0.0000 21862.6354 -27718.9665 309.0040 -49581.6019 -27542.1994 307.9751 159.3062 187.2343 309520.8935 -2.1320 -2.8983 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 403.296 -142.588 375.584 -142.588 22.8856 -356.321 375.584 -356.321 -554.046 GPRESSURE: 23500 183.127 -186.934 254.763 -208.49 2.61534 -475.572 617.792 -314.879 -274.72 PRESSAVG: 23500 10.3868 32.1944 40.9757 32.1944 4.55056 -60.989 40.9757 -60.989 3.51729 GPRESSAVG: 23500 9.54967 31.6551 39.4653 31.2276 5.6821 -60.9037 39.0428 -61.1479 5.58281 TIMING: 23500 CPU: 202.613, 0.00857587/step Wall: 202.613, 0.00857587/step, 0.182237 hours remaining, 3754.148438 MB of memory in use. ENERGY: 23500 1869.3647 10162.1098 6876.9275 96.3639 -67847.5761 -653.8692 0.0000 0.0000 21966.9169 -27529.7626 310.4779 -49496.6795 -27251.0759 308.8365 -42.6216 -29.6594 309911.4357 6.1515 6.9382 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 -115.854 98.8497 102.661 98.8497 406.477 -180.761 102.661 -180.761 -86.1361 GPRESSURE: 24000 -97.434 320.182 -41.0291 -149.344 330.857 -376.063 152.793 -221.905 32.5846 PRESSAVG: 24000 20.7913 32.8685 14.2467 32.8685 -1.73248 -30.1578 14.2467 -30.1578 0.982725 GPRESSAVG: 24000 21.09 32.726 13.4165 35.928 -2.75559 -29.0938 14.8707 -31.0056 0.946058 TIMING: 24000 CPU: 206.875, 0.00852403/step Wall: 206.875, 0.00852403/step, 0.179952 hours remaining, 3754.148438 MB of memory in use. ENERGY: 24000 1884.6979 10354.9764 6885.9871 86.5197 -67961.4975 -576.8458 0.0000 0.0000 22087.2107 -27238.9514 312.1781 -49326.1621 -26967.1745 309.7826 68.1621 88.6692 310551.9701 6.6805 6.4268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 209.477 LDB: ============== END OF LOAD BALANCING =============== 209.478 LDB: =============== DONE WITH MIGRATION ================ 209.479 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 209.821 LDB: Largest compute 2978 load 0.039314 is 13.1% of average load 0.298987 LDB: Average compute 0.010220 is 3.4% of average load 0.298987 LDB: TIME 209.824 LOAD: AVG 0.298987 MAX 0.338723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.15 MB LDB: TIME 209.826 LOAD: AVG 0.298987 MAX 0.338723 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3754.15 MB LDB: TIME 209.831 LOAD: AVG 0.298987 MAX 0.315336 PROXIES: TOTAL 1117 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3754.15 MB LDB: ============== END OF LOAD BALANCING =============== 209.833 LDB: =============== DONE WITH MIGRATION ================ 209.835 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 817.074 -32.0036 -275.928 -32.0036 69.7629 14.1843 -275.928 14.1843 -549.579 GPRESSURE: 24500 877.682 34.0433 -96.2971 156.855 -66.9857 127.128 -126.087 15.6189 -546.139 PRESSAVG: 24500 0.39729 -15.8347 0.879172 -15.8347 1.83426 -33.4953 0.879172 -33.4953 -6.80245 GPRESSAVG: 24500 2.62345 -15.3761 2.23968 -16.8383 0.832105 -33.0785 -0.367524 -32.9268 -6.22162 TIMING: 24500 CPU: 211.144, 0.00853804/step Wall: 211.144, 0.00853804/step, 0.179062 hours remaining, 3754.148438 MB of memory in use. ENERGY: 24500 1889.4142 10209.9925 6945.4360 79.1231 -67635.7214 -678.8557 0.0000 0.0000 21823.6424 -27366.9689 308.4529 -49190.6112 -27334.8043 311.4564 112.4191 88.1859 310659.7364 -1.5236 -0.9220 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 -44.525 -188.557 -75.5607 -188.557 448.031 -207.532 -75.5607 -207.532 -399.835 GPRESSURE: 25000 9.66385 -308.038 -44.7467 -76.938 518.5 -94.0232 -96.6856 -108.25 -415.703 PRESSAVG: 25000 -0.751232 24.7518 19.5367 24.7518 6.69371 -82.4199 19.5367 -82.4199 13.9377 GPRESSAVG: 25000 -0.822363 24.6231 19.352 25.3514 4.41463 -82.509 17.7965 -84.5145 14.6595 TIMING: 25000 CPU: 215.38, 0.00847297/step Wall: 215.38, 0.00847297/step, 0.17652 hours remaining, 3754.148438 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 1893.4947 10241.5169 6901.3609 91.1577 -67901.7963 -615.6298 0.0000 0.0000 22134.6563 -27255.2396 312.8487 -49389.8959 -26980.6671 309.7790 1.2238 37.4869 311377.8343 6.6267 6.0839 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 -766.151 -196.024 -57.8417 -196.024 41.4849 -524.601 -57.8417 -524.601 567.261 GPRESSURE: 25500 -578.526 -106.98 -33.2126 -301.681 4.00212 -461.002 -6.93796 -341.602 429.701 PRESSAVG: 25500 -6.32701 -27.2535 -4.84657 -27.2535 4.24968 -67.8918 -4.84657 -67.8918 -8.67375 GPRESSAVG: 25500 -6.69538 -27.7227 -5.80144 -28.9188 3.70175 -67.8587 -4.61821 -69.8889 -8.08128 TIMING: 25500 CPU: 219.613, 0.00846506/step Wall: 219.613, 0.00846506/step, 0.17518 hours remaining, 3754.148438 MB of memory in use. ENERGY: 25500 1859.0890 10468.1999 6957.3722 87.9227 -67667.3549 -649.1885 0.0000 0.0000 21931.4057 -27012.5539 309.9760 -48943.9597 -26968.3357 311.9753 -52.4684 -48.2744 312080.3688 -3.5837 -3.6916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 223.066 LDB: ============== END OF LOAD BALANCING =============== 223.066 LDB: =============== DONE WITH MIGRATION ================ 223.067 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 223.409 LDB: Largest compute 930 load 0.037387 is 12.5% of average load 0.298800 LDB: Average compute 0.010196 is 3.4% of average load 0.298800 LDB: TIME 223.413 LOAD: AVG 0.2988 MAX 0.327429 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.15 MB LDB: TIME 223.415 LOAD: AVG 0.2988 MAX 0.327429 PROXIES: TOTAL 1117 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3754.15 MB LDB: TIME 223.417 LOAD: AVG 0.2988 MAX 0.314945 PROXIES: TOTAL 1116 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3754.15 MB LDB: ============== END OF LOAD BALANCING =============== 223.42 LDB: =============== DONE WITH MIGRATION ================ 223.422 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 -93.3688 -27.7247 128.111 -27.7247 232.951 435.181 128.111 435.181 -57.0588 GPRESSURE: 26000 -12.1927 -158.809 141.725 112.226 159.811 226.97 179.629 524.354 -103.672 PRESSAVG: 26000 -6.80647 -79.2524 32.453 -79.2524 0.827066 27.3577 32.453 27.3577 7.88657 GPRESSAVG: 26000 -6.68649 -78.1316 33.6166 -80.194 0.377338 29.0919 31.364 26.9165 8.83632 TIMING: 26000 CPU: 223.884, 0.00854209/step Wall: 223.884, 0.00854209/step, 0.175587 hours remaining, 3754.148438 MB of memory in use. ENERGY: 26000 1894.7903 10342.4273 6867.3293 76.1667 -67943.3470 -584.4288 0.0000 0.0000 21877.7626 -27469.2995 309.2178 -49347.0621 -27333.7714 310.5252 27.5077 14.6490 312161.2466 0.6357 0.8424 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 -260.77 -36.521 9.94375 -36.521 -183.62 -232.355 9.94375 -232.355 -834.069 GPRESSURE: 26500 -187.189 -144.949 63.7436 22.5005 -176.831 -239.237 -70.1548 -47.1266 -891.983 PRESSAVG: 26500 -4.92502 -53.0371 -60.6382 -53.0371 -1.46193 -0.296455 -60.6382 -0.296455 -7.37911 GPRESSAVG: 26500 -5.03087 -54.8434 -60.0317 -51.9162 -1.4797 0.241304 -59.7353 -1.40745 -8.43096 TIMING: 26500 CPU: 228.103, 0.00843897/step Wall: 228.103, 0.00843897/step, 0.172296 hours remaining, 3754.148438 MB of memory in use. ENERGY: 26500 1876.7970 10391.1676 6895.6247 81.0553 -67926.2120 -668.2822 0.0000 0.0000 21926.4132 -27423.4364 309.9054 -49349.8496 -27230.9148 309.2606 -426.1529 -418.6677 310937.4629 -4.5887 -4.9805 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 -142.707 -96.2443 240.797 -96.2443 417.771 249.353 240.797 249.353 -146.737 GPRESSURE: 27000 -74.3228 -102.539 159.782 -184.158 314.728 123.687 119.302 72.3076 -26.7867 PRESSAVG: 27000 -4.7688 20.3984 -28.6415 20.3984 -1.87907 2.8568 -28.6415 2.8568 9.43942 GPRESSAVG: 27000 -5.3796 19.1906 -27.2942 22.7265 -1.79738 3.27754 -30.701 3.67756 12.1076 TIMING: 27000 CPU: 232.353, 0.0084981/step Wall: 232.353, 0.00849811/step, 0.172323 hours remaining, 3754.148438 MB of memory in use. ENERGY: 27000 1835.6225 10318.8906 6872.6095 70.6435 -67922.8918 -607.4214 0.0000 0.0000 22149.3895 -27283.1576 313.0570 -49432.5471 -26972.7367 309.0897 42.7754 71.2062 311447.6131 0.9305 1.6436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 236.65 LDB: ============== END OF LOAD BALANCING =============== 236.651 LDB: =============== DONE WITH MIGRATION ================ 236.652 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 236.987 LDB: Largest compute 1986 load 0.039909 is 13.4% of average load 0.298167 LDB: Average compute 0.010206 is 3.4% of average load 0.298167 LDB: TIME 236.99 LOAD: AVG 0.298167 MAX 0.329531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.15 MB LDB: TIME 236.992 LOAD: AVG 0.298167 MAX 0.329531 PROXIES: TOTAL 1116 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3754.15 MB LDB: TIME 236.995 LOAD: AVG 0.298167 MAX 0.31426 PROXIES: TOTAL 1115 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3754.15 MB LDB: ============== END OF LOAD BALANCING =============== 236.997 LDB: =============== DONE WITH MIGRATION ================ 237 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 58.2866 -57.3167 479.15 -57.3167 -102.861 -255.324 479.15 -255.324 -179.134 GPRESSURE: 27500 32.4347 119.838 461.972 -81.4884 -105.589 -252.34 275.349 -104.392 -189.419 PRESSAVG: 27500 19.0719 -63.7616 6.33778 -63.7616 -13.6438 -51.8191 6.33778 -51.8191 26.7003 GPRESSAVG: 27500 18.0545 -65.0689 6.98042 -62.8972 -14.9409 -50.416 4.43275 -51.071 27.0278 TIMING: 27500 CPU: 236.609, 0.0085125/step Wall: 236.609, 0.0085125/step, 0.171432 hours remaining, 3754.148438 MB of memory in use. ENERGY: 27500 1889.9510 10237.7155 6900.8607 78.9148 -68112.9349 -470.9440 0.0000 0.0000 21895.1089 -27581.3280 309.4630 -49476.4369 -27499.6680 309.8421 -74.5693 -87.5241 310568.8263 10.7095 10.0472 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 114.588 179.531 -201.235 179.531 322.542 -131.645 -201.235 -131.645 -24.749 GPRESSURE: 28000 295.165 -5.26182 -256.345 300.98 151.187 -199.281 -278.733 50.3509 -18.9256 PRESSAVG: 28000 -5.4628 -22.3913 50.1259 -22.3913 -1.68132 -33.7691 50.1259 -33.7691 -8.73834 GPRESSAVG: 28000 -3.239 -20.7272 52.0917 -21.0855 -0.652856 -33.7804 50.8074 -35.6757 -9.29766 TIMING: 28000 CPU: 240.846, 0.00847394/step Wall: 240.846, 0.00847394/step, 0.169479 hours remaining, 3760.148438 MB of memory in use. ENERGY: 28000 1862.2323 10335.4716 6829.5336 79.9054 -67981.5607 -506.1238 0.0000 0.0000 21642.1138 -27738.4278 305.8872 -49380.5416 -27659.9699 309.7977 137.4603 142.4754 311995.4624 -5.2942 -4.3965 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 -240.266 -143.152 -4.97635 -143.152 -31.9374 204.635 -4.97635 204.635 -257.358 GPRESSURE: 28500 -180.372 -148.697 -82.4209 -171.817 -61.5715 245.557 -37.4681 175.159 -245.675 PRESSAVG: 28500 -1.17391 -74.7198 -26.7462 -74.7198 -6.68854 -57.451 -26.7462 -57.451 -12.4299 GPRESSAVG: 28500 -1.65096 -74.5717 -25.6099 -73.7374 -8.54609 -56.1132 -27.2128 -59.4611 -12.9494 TIMING: 28500 CPU: 245.08, 0.00846864/step Wall: 245.08, 0.00846863/step, 0.168196 hours remaining, 3760.148438 MB of memory in use. ENERGY: 28500 1862.6110 10274.5228 6884.7638 85.3889 -68030.8215 -382.8447 0.0000 0.0000 21908.2027 -27398.1770 309.6480 -49306.3797 -27190.2100 308.8315 -176.5206 -162.5395 312408.5805 -6.7641 -7.7155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 250.215 LDB: ============== END OF LOAD BALANCING =============== 250.215 LDB: =============== DONE WITH MIGRATION ================ 250.216 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 250.552 LDB: Largest compute 2953 load 0.038203 is 12.8% of average load 0.297357 LDB: Average compute 0.010197 is 3.4% of average load 0.297357 LDB: TIME 250.556 LOAD: AVG 0.297357 MAX 0.326028 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.15 MB LDB: TIME 250.557 LOAD: AVG 0.297357 MAX 0.326028 PROXIES: TOTAL 1115 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3760.15 MB LDB: TIME 250.563 LOAD: AVG 0.297357 MAX 0.313393 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3760.15 MB LDB: ============== END OF LOAD BALANCING =============== 250.565 LDB: =============== DONE WITH MIGRATION ================ 250.567 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 -96.9835 -212.243 -26.1849 -212.243 -442.304 -69.9901 -26.1849 -69.9901 -459.572 GPRESSURE: 29000 95.8622 -33.3316 0.687164 -52.524 -483.45 79.7087 -126.508 -9.53952 -527.695 PRESSAVG: 29000 16.012 -69.8931 37.1517 -69.8931 20.3865 -31.9587 37.1517 -31.9587 0.970624 GPRESSAVG: 29000 14.6905 -71.9997 35.8928 -69.1948 24.6382 -32.9295 35.7485 -32.7372 -0.29968 TIMING: 29000 CPU: 249.355, 0.00855006/step Wall: 249.355, 0.00855006/step, 0.168626 hours remaining, 3766.148438 MB of memory in use. ENERGY: 29000 1919.5425 10411.8525 6912.1285 73.0854 -67792.5435 -685.7922 0.0000 0.0000 21945.4001 -27216.3267 310.1738 -49161.7268 -27057.7561 309.8911 -332.9533 -305.0943 311080.1714 12.4564 13.0097 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 -375.899 -23.8441 -265.91 -23.8441 -1116.63 18.1131 -265.91 18.1131 -612.039 GPRESSURE: 29500 -369.134 -161.919 -331.464 -175.387 -1114.57 -17.7345 -241.294 55.1507 -618.524 PRESSAVG: 29500 12.4619 -74.847 45.2538 -74.847 -10.891 -41.4668 45.2538 -41.4668 -3.6253 GPRESSAVG: 29500 12.2767 -74.8822 45.4071 -75.3606 -7.77309 -41.0542 46.9995 -40.3769 -5.38064 TIMING: 29500 CPU: 253.604, 0.00849796/step Wall: 253.604, 0.00849796/step, 0.166418 hours remaining, 3766.148438 MB of memory in use. ENERGY: 29500 1886.2702 10430.3282 6914.1585 84.4699 -67610.2957 -767.8483 0.0000 0.0000 21675.4510 -27387.4663 306.3584 -49062.9173 -27374.1414 310.6138 -701.5242 -700.7445 312230.8219 -0.6848 -0.2923 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 -14.1757 302.459 104.578 302.459 -671.665 -31.4586 104.578 -31.4586 3.41714 GPRESSURE: 30000 -46.3117 213.435 -55.1307 340.049 -691.515 -33.1197 81.5816 139.037 58.5731 PRESSAVG: 30000 8.21361 -77.3336 51.5782 -77.3336 -3.42995 -56.6128 51.5782 -56.6128 -3.15883 GPRESSAVG: 30000 8.31657 -77.7005 52.3326 -76.5436 -1.97954 -60.3811 51.8124 -54.0138 -2.63013 TIMING: 30000 CPU: 257.848, 0.00848767/step Wall: 257.848, 0.00848767/step, 0.165038 hours remaining, 3772.148438 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 1926.7655 10311.7772 6931.1570 86.0845 -67667.3559 -773.7607 0.0000 0.0000 21905.1901 -27280.1423 309.6055 -49185.3324 -27069.1772 310.0752 -227.4746 -226.4178 311083.8542 0.5416 1.2356 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 158.44 -287.149 30.0702 -287.149 99.6912 -74.4247 30.0702 -74.4247 -277.276 GPRESSURE: 30500 49.5264 -389.631 -36.4809 -581.992 275.707 -114.774 72.1917 167.325 -329.197 PRESSAVG: 30500 -7.8584 -64.5514 16.8703 -64.5514 4.30481 3.1324 16.8703 3.1324 -4.69547 GPRESSAVG: 30500 -7.83469 -67.0313 15.7321 -64.4326 5.38745 4.25521 18.5774 6.19712 -3.94339 TIMING: 30500 CPU: 262.123, 0.00855119/step Wall: 262.123, 0.00855119/step, 0.165085 hours remaining, 3772.148438 MB of memory in use. ENERGY: 30500 1914.4953 10376.9202 6952.8774 85.0036 -67903.2165 -507.1334 0.0000 0.0000 21780.2555 -27300.7978 307.8397 -49081.0533 -27240.3269 310.5069 -6.3815 -1.3212 310215.4287 -2.7497 -2.1302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 263.881 LDB: ============== END OF LOAD BALANCING =============== 263.881 LDB: =============== DONE WITH MIGRATION ================ 263.882 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 264.225 LDB: Largest compute 3240 load 0.039130 is 13.1% of average load 0.298456 LDB: Average compute 0.010222 is 3.4% of average load 0.298456 LDB: TIME 264.229 LOAD: AVG 0.298456 MAX 0.33159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.15 MB LDB: TIME 264.231 LOAD: AVG 0.298456 MAX 0.33159 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3772.15 MB LDB: TIME 264.234 LOAD: AVG 0.298456 MAX 0.314837 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3772.15 MB LDB: ============== END OF LOAD BALANCING =============== 264.237 LDB: =============== DONE WITH MIGRATION ================ 264.239 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 313.934 -133.824 -85.1844 -133.824 848.699 -285.473 -85.1844 -285.473 820.384 GPRESSURE: 31000 357.534 -212.488 1.7171 -67.9122 912.583 -259.375 -135.199 -52.4054 756.599 PRESSAVG: 31000 -8.6528 -53.9009 23.9479 -53.9009 17.0565 -74.7392 23.9479 -74.7392 15.7835 GPRESSAVG: 31000 -7.72026 -53.571 24.8086 -53.5125 17.4023 -74.1384 24.2526 -77.0524 14.7501 TIMING: 31000 CPU: 266.383, 0.00851885/step Wall: 266.383, 0.00851884/step, 0.163278 hours remaining, 3772.148438 MB of memory in use. ENERGY: 31000 1894.8925 10372.1945 6908.6670 78.8077 -67705.4696 -780.5604 0.0000 0.0000 21908.6573 -27322.8111 309.6545 -49231.4683 -27044.1266 310.0985 661.0059 675.5722 309578.3269 8.0624 8.1440 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 63.8389 32.7264 210.162 32.7264 306.311 180.678 210.162 180.678 452.429 GPRESSURE: 31500 221.014 102.717 203.307 16.9412 267.1 215.764 252.588 504.504 375.651 PRESSAVG: 31500 9.92128 14.1307 7.76406 14.1307 -10.408 1.61136 7.76406 1.61136 4.60056 GPRESSAVG: 31500 10.2842 15.8564 10.053 14.0455 -10.4915 2.70923 7.39472 0.963453 5.28937 TIMING: 31500 CPU: 270.664, 0.00856245/step Wall: 270.664, 0.00856245/step, 0.162924 hours remaining, 3772.148438 MB of memory in use. ENERGY: 31500 1864.5283 10463.9030 6945.7863 77.3579 -67978.9806 -584.9663 0.0000 0.0000 22168.1048 -27044.2666 313.3215 -49212.3714 -26773.5815 311.0374 274.1927 287.9218 310326.3110 1.3713 1.6940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 WRITING COORDINATES TO DCD FILE AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 32000 TO 310 KELVIN. PRESSURE: 32000 137.092 -222.408 94.9477 -222.408 53.7649 -28.846 94.9477 -28.846 152.193 GPRESSURE: 32000 -0.54751 -360.535 74.9572 74.7082 206.927 -86.7513 217.873 -131.823 149.952 PRESSAVG: 32000 -3.34513 -0.0580451 0.203619 -0.0580451 7.07356 27.1976 0.203619 27.1976 3.50343 GPRESSAVG: 32000 -4.50402 -0.463236 1.8018 -0.72471 6.26947 28.7686 1.10482 24.6058 3.18118 TIMING: 32000 CPU: 274.92, 0.008511/step Wall: 274.92, 0.008511/step, 0.160763 hours remaining, 3772.148438 MB of memory in use. ENERGY: 32000 1889.0989 10398.7111 6867.4246 82.0836 -67886.0215 -707.8242 0.0000 0.0000 21911.2272 -27445.3003 309.6908 -49356.5275 -27288.4779 310.9067 114.3500 118.7771 310187.8418 2.4106 1.6489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 277.52 LDB: ============== END OF LOAD BALANCING =============== 277.52 LDB: =============== DONE WITH MIGRATION ================ 277.521 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 277.859 LDB: Largest compute 3223 load 0.038004 is 12.7% of average load 0.298792 LDB: Average compute 0.010224 is 3.4% of average load 0.298792 LDB: TIME 277.861 LOAD: AVG 0.298792 MAX 0.331705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.15 MB LDB: TIME 277.864 LOAD: AVG 0.298792 MAX 0.331705 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3772.15 MB LDB: TIME 277.868 LOAD: AVG 0.298792 MAX 0.315179 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3772.15 MB LDB: ============== END OF LOAD BALANCING =============== 277.87 LDB: =============== DONE WITH MIGRATION ================ 277.872 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 -126.429 -59.4709 -25.287 -59.4709 -476.302 -378.429 -25.287 -378.429 -312.616 GPRESSURE: 32500 -161.074 -137.706 -135.169 235.03 -323.865 -461.669 17.7938 -265.017 -379.868 PRESSAVG: 32500 -4.75158 -29.0738 -4.61915 -29.0738 2.72871 -14.1366 -4.61915 -14.1366 1.37589 GPRESSAVG: 32500 -7.34361 -28.3833 -5.32553 -27.8173 5.14226 -14.3575 -7.32894 -12.8718 1.23156 TIMING: 32500 CPU: 279.175, 0.00851167/step Wall: 279.175, 0.00851167/step, 0.159594 hours remaining, 3772.148438 MB of memory in use. ENERGY: 32500 1916.0908 10462.5232 6929.3856 81.0592 -67886.1466 -810.6942 0.0000 0.0000 21788.5513 -27519.2308 307.9569 -49307.7821 -27429.6962 310.5723 -305.1159 -288.2692 310240.9015 -0.2157 -0.3233 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 -503.527 48.4657 -302.485 48.4657 -341.673 -199.141 -302.485 -199.141 118.488 GPRESSURE: 33000 -288.659 68.9449 -291.626 5.56715 -408.717 -127.555 -371.02 -66.6354 57.5678 PRESSAVG: 33000 14.6835 -41.9117 -47.1193 -41.9117 6.31743 -21.2803 -47.1193 -21.2803 23.7721 GPRESSAVG: 33000 12.5138 -40.395 -45.8443 -44.2304 6.54741 -25.0076 -48.3861 -20.359 23.3096 TIMING: 33000 CPU: 283.472, 0.00859206/step Wall: 283.472, 0.00859206/step, 0.159908 hours remaining, 3772.148438 MB of memory in use. ENERGY: 33000 1957.0450 10351.2502 6837.5182 74.0332 -68001.5821 -604.2648 0.0000 0.0000 22006.1524 -27379.8479 311.0325 -49386.0003 -27180.6160 309.7898 -242.2375 -213.2694 310100.7306 14.9243 14.1236 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 -314.328 165.942 -380.571 165.942 -708.855 75.7381 -380.571 75.7381 52.9043 GPRESSURE: 33500 -250.864 66.5543 -592.488 148.035 -580.118 109.563 -84.0086 317.055 3.09929 PRESSAVG: 33500 3.02548 -8.10252 -17.6281 -8.10252 1.62292 -2.61109 -17.6281 -2.61109 -5.61133 GPRESSAVG: 33500 2.94307 -6.54668 -18.1173 -9.07694 1.09452 -2.20222 -15.1872 -1.82669 -5.61757 TIMING: 33500 CPU: 287.719, 0.00849491/step Wall: 287.719, 0.00849491/step, 0.15692 hours remaining, 3772.148438 MB of memory in use. ENERGY: 33500 1925.2310 10374.1150 6882.1760 90.8174 -67699.2423 -718.7957 0.0000 0.0000 21924.7140 -27220.9845 309.8814 -49145.6985 -27002.8278 309.7700 -323.4265 -275.9608 310792.5252 -0.3210 -0.5267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 291.156 LDB: ============== END OF LOAD BALANCING =============== 291.156 LDB: =============== DONE WITH MIGRATION ================ 291.157 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 291.497 LDB: Largest compute 3240 load 0.036682 is 12.2% of average load 0.299616 LDB: Average compute 0.010230 is 3.4% of average load 0.299616 LDB: TIME 291.5 LOAD: AVG 0.299616 MAX 0.330466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.15 MB LDB: TIME 291.503 LOAD: AVG 0.299616 MAX 0.330466 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3772.15 MB LDB: TIME 291.508 LOAD: AVG 0.299616 MAX 0.316036 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3772.15 MB LDB: ============== END OF LOAD BALANCING =============== 291.511 LDB: =============== DONE WITH MIGRATION ================ 291.513 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 611.668 296.835 -48.8272 296.835 290.428 583.555 -48.8272 583.555 -131.703 GPRESSURE: 34000 548.008 213.923 -167.006 380.681 440.776 833.011 143.334 534.722 -222.354 PRESSAVG: 34000 10.6156 19.3966 -47.2487 19.3966 -13.446 -13.9728 -47.2487 -13.9728 12.3585 GPRESSAVG: 34000 10.3686 20.321 -47.0613 18.1463 -13.8994 -12.7735 -47.9875 -16.3381 11.6574 TIMING: 34000 CPU: 291.988, 0.00853822/step Wall: 291.988, 0.00853823/step, 0.156534 hours remaining, 3772.148438 MB of memory in use. ENERGY: 34000 1863.9303 10440.8202 6908.7058 85.4155 -67575.3584 -717.7146 0.0000 0.0000 21778.7055 -27215.4957 307.8177 -48994.2012 -27121.6069 310.7545 256.7977 255.4767 310446.7150 3.1760 2.7089 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 102.986 -212.942 -20.9863 -212.942 113.792 274.58 -20.9863 274.58 237.412 GPRESSURE: 34500 178.67 -248.49 -11.1143 -13.9856 266.959 400.409 44.2303 265.671 152.219 PRESSAVG: 34500 -7.19228 1.47613 -42.3903 1.47613 -3.37047 -31.1888 -42.3903 -31.1888 11.2051 GPRESSAVG: 34500 -6.03885 3.01136 -42.149 3.7566 -3.38744 -32.108 -43.4035 -33.5765 10.6584 TIMING: 34500 CPU: 296.267, 0.00855787/step Wall: 296.267, 0.00855787/step, 0.155706 hours remaining, 3772.148438 MB of memory in use. ENERGY: 34500 1875.1413 10277.5977 6878.5254 86.5044 -67229.8299 -843.5196 0.0000 0.0000 22118.9151 -26836.6655 312.6262 -48955.5807 -26477.2345 310.9679 151.3967 199.2823 311636.5732 0.2141 0.4107 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 -646.933 -121.409 -323.428 -121.409 -540.861 177.055 -323.428 177.055 -952.389 GPRESSURE: 35000 -562.465 -59.5633 -252.665 38.0535 -510.276 164.704 -366.176 33.9374 -984.445 PRESSAVG: 35000 -16.089 17.2203 -77.5654 17.2203 -9.19653 11.0217 -77.5654 11.0217 -3.12513 GPRESSAVG: 35000 -15.1323 18.3187 -77.2586 14.8846 -8.28025 12.3958 -79.0469 9.22056 -3.55502 TIMING: 35000 CPU: 300.54, 0.00854696/step Wall: 300.54, 0.00854696/step, 0.15432 hours remaining, 3772.148438 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 1894.2815 10346.8653 6862.4835 72.9957 -67241.5686 -1018.8676 0.0000 0.0000 22015.3694 -27068.4409 311.1627 -49083.8103 -26954.3573 312.2600 -713.3945 -685.7289 311917.5617 -9.4702 -8.9892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 304.833 LDB: ============== END OF LOAD BALANCING =============== 304.833 LDB: =============== DONE WITH MIGRATION ================ 304.835 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 305.17 LDB: Largest compute 2950 load 0.039907 is 13.4% of average load 0.296918 LDB: Average compute 0.010177 is 3.4% of average load 0.296918 LDB: TIME 305.173 LOAD: AVG 0.296918 MAX 0.329066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.15 MB LDB: TIME 305.175 LOAD: AVG 0.296918 MAX 0.329066 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3772.15 MB LDB: TIME 305.179 LOAD: AVG 0.296918 MAX 0.313214 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3772.15 MB LDB: ============== END OF LOAD BALANCING =============== 305.181 LDB: =============== DONE WITH MIGRATION ================ 305.184 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 469.458 7.73314 -120.386 7.73314 183.937 473.808 -120.386 473.808 593.516 GPRESSURE: 35500 504.013 -40.7298 -124.872 47.0344 208.031 435.841 -73.692 433.639 557.216 PRESSAVG: 35500 2.80939 41.1084 -25.6412 41.1084 -9.02874 40.2322 -25.6412 40.2322 12.1798 GPRESSAVG: 35500 4.26867 41.4485 -22.4526 40.9572 -8.69002 39.1341 -25.577 42.7551 12.9734 TIMING: 35500 CPU: 304.796, 0.00851019/step Wall: 304.796, 0.00851019/step, 0.152474 hours remaining, 3772.148438 MB of memory in use. ENERGY: 35500 1827.6367 10425.0455 6896.7197 72.4848 -67749.1141 -635.5407 0.0000 0.0000 22079.7666 -27083.0013 312.0729 -49162.7680 -26838.4445 310.5691 415.6372 423.0867 310974.7472 1.9868 2.8507 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 -139.886 -20.8805 441.235 -20.8805 -438.022 156.954 441.235 156.954 596.143 GPRESSURE: 36000 -111.406 255.862 445.571 -63.945 -543.678 85.8315 321.481 68.1217 726.236 PRESSAVG: 36000 5.53429 55.6997 59.8057 55.6997 15.97 26.3746 59.8057 26.3746 17.7572 GPRESSAVG: 36000 5.99936 51.4133 59.9334 54.4046 14.7792 25.2708 58.5135 27.51 16.4484 TIMING: 36000 CPU: 309.031, 0.00847022/step Wall: 309.031, 0.00847022/step, 0.150582 hours remaining, 3772.148438 MB of memory in use. ENERGY: 36000 1834.8152 10277.2501 6872.4597 83.0525 -67848.2551 -556.3934 0.0000 0.0000 21905.5958 -27431.4754 309.6112 -49337.0712 -27305.2086 309.5086 6.0784 23.7172 311062.8337 13.0871 12.4090 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 348.157 -97.2886 -160.724 -97.2886 -240.467 -74.604 -160.724 -74.604 -157.915 GPRESSURE: 36500 355.89 -86.6727 -101.311 -156.525 -167.912 -94.7495 -402.199 30.5945 -178.41 PRESSAVG: 36500 2.63773 31.1988 -12.4766 31.1988 -2.80815 31.0507 -12.4766 31.0507 7.18998 GPRESSAVG: 36500 3.11417 33.1985 -10.7475 31.3173 -2.60966 30.598 -13.5163 30.5208 6.74541 TIMING: 36500 CPU: 313.248, 0.00843405/step Wall: 313.248, 0.00843405/step, 0.148767 hours remaining, 3772.148438 MB of memory in use. ENERGY: 36500 1865.9809 10338.3084 6875.2985 90.1005 -67527.4381 -929.9573 0.0000 0.0000 21802.3187 -27485.3884 308.1515 -49287.7071 -27333.8861 310.4509 -16.7415 3.1894 310748.8774 2.3399 2.4166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 318.403 LDB: ============== END OF LOAD BALANCING =============== 318.403 LDB: =============== DONE WITH MIGRATION ================ 318.404 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 318.744 LDB: Largest compute 109 load 0.039359 is 13.2% of average load 0.298401 LDB: Average compute 0.010225 is 3.4% of average load 0.298401 LDB: TIME 318.747 LOAD: AVG 0.298401 MAX 0.32524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.15 MB LDB: TIME 318.749 LOAD: AVG 0.298401 MAX 0.32524 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3772.15 MB LDB: TIME 318.754 LOAD: AVG 0.298401 MAX 0.314713 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3772.15 MB LDB: ============== END OF LOAD BALANCING =============== 318.757 LDB: =============== DONE WITH MIGRATION ================ 318.759 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 -855.632 -7.88306 -205.778 -7.88306 197.738 -20.3999 -205.778 -20.3999 -75.8643 GPRESSURE: 37000 -713.513 112.785 -101.428 32.1161 -26.9685 -55.5231 -59.9709 2.00071 48.9726 PRESSAVG: 37000 12.3407 -3.83527 -23.4135 -3.83527 15.1945 63.1181 -23.4135 63.1181 0.724041 GPRESSAVG: 37000 14.335 -3.52725 -24.1381 -4.03767 13.273 63.3047 -22.4713 62.4452 0.0863677 TIMING: 37000 CPU: 317.528, 0.0085603/step Wall: 317.528, 0.0085603/step, 0.149805 hours remaining, 3772.148438 MB of memory in use. ENERGY: 37000 1850.0798 10229.1612 6851.1926 73.5350 -67530.4803 -824.1641 0.0000 0.0000 21981.6129 -27369.0629 310.6856 -49350.6759 -27213.2122 309.8841 -244.5860 -230.5031 310096.7349 9.4197 9.2314 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 133.191 32.0191 21.6555 32.0191 102.29 252.415 21.6555 252.415 449.404 GPRESSURE: 37500 300.395 47.0894 20.1804 -37.5422 133.573 279.127 -124.882 90.0506 285.54 PRESSAVG: 37500 4.36255 -4.05738 -26.6291 -4.05738 -7.823 44.174 -26.6291 44.174 16.1022 GPRESSAVG: 37500 5.6662 -3.60633 -27.723 -5.03029 -8.23058 44.4158 -26.3306 44.6272 13.2066 TIMING: 37500 CPU: 321.748, 0.00843927/step Wall: 321.748, 0.00843927/step, 0.146515 hours remaining, 3772.148438 MB of memory in use. ENERGY: 37500 1835.7297 10291.5462 6895.5037 94.0978 -67784.5491 -710.0438 0.0000 0.0000 21916.9776 -27460.7379 309.7721 -49377.7155 -27330.3253 309.7452 228.2954 239.8363 310413.5054 4.2139 3.5474 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 67.7864 507.105 14.838 507.105 945.602 -298.06 14.838 -298.06 1282.44 GPRESSURE: 38000 122.842 301.171 -18.4348 619.694 981.161 -407.183 -6.50232 -99.5119 1164.82 PRESSAVG: 38000 1.97699 -82.1957 23.5368 -82.1957 -12.3397 41.3541 23.5368 41.3541 -0.112998 GPRESSAVG: 38000 1.3457 -77.6479 25.8724 -83.4953 -11.8704 40.878 22.8004 40.7652 0.323203 TIMING: 38000 CPU: 325.953, 0.00841107/step Wall: 325.953, 0.00841107/step, 0.144857 hours remaining, 3772.148438 MB of memory in use. ENERGY: 38000 1846.9182 10195.3246 6899.9688 76.3881 -67762.0862 -617.7621 0.0000 0.0000 22117.5318 -27243.7168 312.6067 -49361.2486 -27029.6683 309.2862 765.2772 756.2736 311581.6549 -3.4919 -3.4005 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 843.974 99.0975 -248.265 99.0975 500.105 50.5501 -248.265 50.5501 352.006 GPRESSURE: 38500 822.487 10.3451 -93.9393 50.8627 542.057 35.6099 -156.85 20.7191 434.962 PRESSAVG: 38500 6.74925 -58.9986 6.89173 -58.9986 -7.06114 24.0107 6.89173 24.0107 9.05802 GPRESSAVG: 38500 6.8474 -60.3207 7.06908 -58.5376 -5.93894 23.4669 6.7105 25.3022 9.63708 TIMING: 38500 CPU: 330.184, 0.00846161/step Wall: 330.184, 0.00846161/step, 0.144553 hours remaining, 3772.148438 MB of memory in use. ENERGY: 38500 1820.5687 10424.4854 6895.4256 75.1044 -67798.1527 -536.6280 0.0000 0.0000 22044.3890 -27074.8075 311.5729 -49119.1965 -26852.3931 310.7621 565.3615 599.8355 310802.4123 2.9154 3.5152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 331.938 LDB: ============== END OF LOAD BALANCING =============== 331.938 LDB: =============== DONE WITH MIGRATION ================ 331.939 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 332.275 LDB: Largest compute 134 load 0.040808 is 13.7% of average load 0.297862 LDB: Average compute 0.010202 is 3.4% of average load 0.297862 LDB: TIME 332.277 LOAD: AVG 0.297862 MAX 0.326159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.15 MB LDB: TIME 332.28 LOAD: AVG 0.297862 MAX 0.326159 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3772.15 MB LDB: TIME 332.285 LOAD: AVG 0.297862 MAX 0.314113 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3772.15 MB LDB: ============== END OF LOAD BALANCING =============== 332.288 LDB: =============== DONE WITH MIGRATION ================ 332.29 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 39000 TO 310 KELVIN. PRESSURE: 39000 60.1512 186.09 -272.417 186.09 237.917 99.9998 -272.417 99.9998 657.721 GPRESSURE: 39000 338.4 178.386 -138.334 288.113 142.804 108.8 -506.194 -24.2815 567.064 PRESSAVG: 39000 1.02396 -31.5722 -23.3286 -31.5722 -4.94525 -18.7637 -23.3286 -18.7637 -0.126359 GPRESSAVG: 39000 1.58626 -32.9314 -23.1228 -33.5521 -6.02386 -16.962 -24.3833 -19.4813 -0.217033 TIMING: 39000 CPU: 334.416, 0.00846474/step Wall: 334.416, 0.00846474/step, 0.14343 hours remaining, 3772.148438 MB of memory in use. ENERGY: 39000 1884.4680 10197.7126 6899.4898 82.9322 -67746.6985 -574.7045 0.0000 0.0000 22248.3379 -27008.4627 314.4555 -49256.8005 -26775.2427 311.7387 318.5964 349.4225 311003.4465 -1.3492 -1.5515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 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 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 -128.244 -149.325 -481.516 -149.325 -9.03056 -190.089 -481.516 -190.089 -124.995 GPRESSURE: 39500 -259.725 -177.74 -518.073 -125.065 92.8865 -23.573 -285.555 -39.8838 -56.7933 PRESSAVG: 39500 11.6599 -27.0505 -81.688 -27.0505 -2.40869 12.9923 -81.688 12.9923 4.33217 GPRESSAVG: 39500 11.6806 -26.8648 -82.2031 -25.6165 0.583102 15.4131 -80.0157 10.5273 3.63191 TIMING: 39500 CPU: 338.688, 0.00854407/step Wall: 338.688, 0.00854407/step, 0.143588 hours remaining, 3778.148438 MB of memory in use. ENERGY: 39500 1839.1956 10383.0751 6883.7669 87.0377 -67523.9669 -673.9147 0.0000 0.0000 21821.4363 -27183.3700 308.4217 -49004.8063 -27049.8454 310.7943 -87.4231 -74.5439 312160.6853 4.5278 5.2985 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 53.1153 101.397 424.939 101.397 180.169 -198.112 424.939 -198.112 -511.97 GPRESSURE: 40000 13.9187 126.046 471.259 136.544 281.325 -255.496 379.301 -136.974 -510.671 PRESSAVG: 40000 -12.4805 -90.0911 31.6272 -90.0911 19.9297 -3.62509 31.6272 -3.62509 -1.85058 GPRESSAVG: 40000 -13.4442 -90.7824 30.9044 -91.0593 19.5487 -2.80308 31.8533 -4.25518 -1.31426 TIMING: 40000 CPU: 342.917, 0.00845721/step Wall: 342.917, 0.00845721/step, 0.140954 hours remaining, 3778.148438 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 1955.5609 10326.8249 6927.3541 82.4625 -67516.2468 -798.5526 0.0000 0.0000 22138.5063 -26884.0906 312.9031 -49022.5970 -26633.5089 310.8189 -92.8954 -71.8092 310920.9865 1.8662 1.5968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 345.52 LDB: ============== END OF LOAD BALANCING =============== 345.52 LDB: =============== DONE WITH MIGRATION ================ 345.521 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 345.864 LDB: Largest compute 128 load 0.038126 is 12.8% of average load 0.297646 LDB: Average compute 0.010226 is 3.4% of average load 0.297646 LDB: TIME 345.867 LOAD: AVG 0.297646 MAX 0.328212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.15 MB LDB: TIME 345.869 LOAD: AVG 0.297646 MAX 0.328212 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3778.15 MB LDB: TIME 345.874 LOAD: AVG 0.297646 MAX 0.313979 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3778.15 MB LDB: ============== END OF LOAD BALANCING =============== 345.876 LDB: =============== DONE WITH MIGRATION ================ 345.878 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 -165.397 -243.898 -121.129 -243.898 -263.534 225.006 -121.129 225.006 -531.563 GPRESSURE: 40500 -289.206 -379.512 -153.978 -7.97443 -152.714 195.841 -241.538 -154.545 -431.946 PRESSAVG: 40500 -4.13636 -50.1064 -63.5189 -50.1064 9.42612 -24.3013 -63.5189 -24.3013 7.03363 GPRESSAVG: 40500 -5.77252 -49.5893 -64.9931 -49.5351 10.3016 -26.8911 -63.788 -25.5472 6.27134 TIMING: 40500 CPU: 347.181, 0.00852829/step Wall: 347.181, 0.00852828/step, 0.140954 hours remaining, 3778.148438 MB of memory in use. ENERGY: 40500 1896.6037 10385.0234 6907.0862 80.3574 -67768.6048 -582.5738 0.0000 0.0000 21876.7483 -27205.3595 309.2035 -49082.1079 -27105.9793 312.0991 -320.1644 -291.2886 310887.0315 4.1078 3.6001 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 -558.632 55.7028 -177.879 55.7028 -504.221 142.918 -177.879 142.918 -233.916 GPRESSURE: 41000 -376.839 -215.52 -206.172 141.985 -579.192 156.334 -377.267 204.023 -251.421 PRESSAVG: 41000 6.20319 -51.4507 18.5893 -51.4507 18.4616 -9.65955 18.5893 -9.65955 6.27499 GPRESSAVG: 41000 7.86326 -53.7388 17.8461 -49.9292 19.0423 -10.2471 17.7806 -8.02661 5.07698 TIMING: 41000 CPU: 351.46, 0.00855826/step Wall: 351.46, 0.00855826/step, 0.14026 hours remaining, 3778.148438 MB of memory in use. ENERGY: 41000 1889.2246 10464.3118 6869.3085 83.5780 -67470.7237 -844.0198 0.0000 0.0000 22027.5728 -26980.7478 311.3352 -49008.3206 -26805.5669 311.3485 -432.2563 -402.4838 311706.2397 10.3132 10.6608 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 -386.123 -197.763 191.85 -197.763 -31.8019 207.024 191.85 207.024 93.8704 GPRESSURE: 41500 -354.361 -408.762 154.194 -147.144 35.1373 251.138 27.5069 83.6925 57.6014 PRESSAVG: 41500 -3.05507 -38.5737 -62.4028 -38.5737 -1.73824 21.1543 -62.4028 21.1543 7.90495 GPRESSAVG: 41500 -4.07048 -36.6602 -64.275 -38.3787 -1.55164 22.6392 -61.4955 23.037 9.28815 TIMING: 41500 CPU: 355.732, 0.00854416/step Wall: 355.732, 0.00854415/step, 0.138843 hours remaining, 3778.148438 MB of memory in use. ENERGY: 41500 1878.6799 10333.5211 6918.6784 81.4353 -67541.7152 -765.6228 0.0000 0.0000 21817.8826 -27277.1407 308.3715 -49095.0233 -27193.6534 311.3956 -108.0183 -87.2073 310588.3801 1.0372 1.2220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 359.186 LDB: ============== END OF LOAD BALANCING =============== 359.186 LDB: =============== DONE WITH MIGRATION ================ 359.187 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 359.521 LDB: Largest compute 128 load 0.039301 is 13.2% of average load 0.298014 LDB: Average compute 0.010214 is 3.4% of average load 0.298014 LDB: TIME 359.524 LOAD: AVG 0.298014 MAX 0.325068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.15 MB LDB: TIME 359.527 LOAD: AVG 0.298014 MAX 0.325068 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3778.15 MB LDB: TIME 359.529 LOAD: AVG 0.298014 MAX 0.314253 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3778.15 MB LDB: ============== END OF LOAD BALANCING =============== 359.532 LDB: =============== DONE WITH MIGRATION ================ 359.535 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 372.717 53.0371 -336.067 53.0371 252.042 169.54 -336.067 169.54 516.334 GPRESSURE: 42000 458.192 -11.1674 -148.556 -61.475 195.582 184.702 -230.032 -47.0635 480.449 PRESSAVG: 42000 12.9288 3.58617 -20.1533 3.58617 1.28739 12.2455 -20.1533 12.2455 -17.3583 GPRESSAVG: 42000 13.6023 2.595 -20.5583 2.81194 0.130753 11.0957 -19.886 11.5931 -16.4485 TIMING: 42000 CPU: 359.988, 0.00851111/step Wall: 359.988, 0.00851111/step, 0.137123 hours remaining, 3778.148438 MB of memory in use. ENERGY: 42000 1843.8997 10472.2576 6906.3585 83.0754 -67507.0944 -729.7732 0.0000 0.0000 21962.1020 -26969.1744 310.4099 -48931.2764 -26856.9690 311.0778 380.3644 378.0744 310539.3093 -1.0474 -0.9051 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 423.419 295.652 153.621 295.652 -126.646 124.798 153.621 124.798 107.823 GPRESSURE: 42500 501.068 120.632 -55.6999 318.995 14.4539 65.9175 201.661 201.747 12.2335 PRESSAVG: 42500 10.6853 -10.3362 11.0546 -10.3362 -12.1189 -3.93428 11.0546 -3.93428 -11.356 GPRESSAVG: 42500 8.35148 -11.8913 11.8284 -8.52452 -9.81434 -2.85328 12.5094 -2.33415 -9.01674 TIMING: 42500 CPU: 364.231, 0.00848629/step Wall: 364.231, 0.00848629/step, 0.135545 hours remaining, 3778.148438 MB of memory in use. ENERGY: 42500 1835.3215 10442.3199 6932.4168 93.8887 -67572.6110 -635.4238 0.0000 0.0000 21949.1462 -26954.9417 310.2267 -48904.0879 -26808.9907 312.3170 134.8653 175.9184 311087.4302 -4.2632 -3.4932 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 83.6261 -305.597 227.736 -305.597 -191.474 132.504 227.736 132.504 344.714 GPRESSURE: 43000 6.00428 -206.496 111.708 -486.922 -81.2879 102.512 266.598 -11.2053 318.838 PRESSAVG: 43000 -6.76112 -16.5908 -39.2118 -16.5908 -22.2393 45.5594 -39.2118 45.5594 1.74988 GPRESSAVG: 43000 -8.06377 -13.989 -38.7421 -16.914 -22.0713 47.7916 -39.2709 45.4487 2.91004 TIMING: 43000 CPU: 368.488, 0.00851343/step Wall: 368.488, 0.00851343/step, 0.134796 hours remaining, 3778.148438 MB of memory in use. ENERGY: 43000 1875.4392 10443.3665 6868.9859 85.4722 -67616.6642 -760.0412 0.0000 0.0000 21787.0760 -27316.3656 307.9361 -49103.4416 -27333.7868 312.8306 78.9551 81.1846 309109.9475 -9.0835 -9.0750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 372.771 LDB: ============== END OF LOAD BALANCING =============== 372.771 LDB: =============== DONE WITH MIGRATION ================ 372.772 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 373.112 LDB: Largest compute 134 load 0.039357 is 13.2% of average load 0.298982 LDB: Average compute 0.010239 is 3.4% of average load 0.298982 LDB: TIME 373.115 LOAD: AVG 0.298982 MAX 0.325282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.15 MB LDB: TIME 373.117 LOAD: AVG 0.298982 MAX 0.325282 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3778.15 MB LDB: TIME 373.121 LOAD: AVG 0.298982 MAX 0.31511 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3778.15 MB LDB: ============== END OF LOAD BALANCING =============== 373.123 LDB: =============== DONE WITH MIGRATION ================ 373.125 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 -471.256 -43.9701 -109.151 -43.9701 -671.947 -59.1819 -109.151 -59.1819 57.4912 GPRESSURE: 43500 -361.389 -123.267 -75.8069 65.0896 -571.972 59.5923 76.4504 -78.3536 -102.863 PRESSAVG: 43500 26.2811 23.6768 16.2215 23.6768 -16.3309 17.5849 16.2215 17.5849 3.81643 GPRESSAVG: 43500 28.1167 21.9103 16.7713 22.9374 -15.3881 17.6352 15.4169 14.8585 2.12332 TIMING: 43500 CPU: 372.737, 0.00849828/step Wall: 372.737, 0.00849828/step, 0.133376 hours remaining, 3778.148438 MB of memory in use. ENERGY: 43500 1895.4170 10246.4259 6906.0124 73.5438 -67690.3248 -794.6323 0.0000 0.0000 22083.2638 -27280.2943 312.1223 -49363.5581 -27085.3682 310.1052 -361.9038 -345.4081 310500.3254 4.5889 4.9506 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 -113.414 -147.399 -142.462 -147.399 533.849 -263.507 -142.462 -263.507 -83.4217 GPRESSURE: 44000 -89.8028 -154.489 -70.2707 -101.721 497.023 -299.468 -160.757 -287.933 76.3777 PRESSAVG: 44000 5.27636 -59.4529 -46.6455 -59.4529 -22.1445 14.6911 -46.6455 14.6911 12.0467 GPRESSAVG: 44000 7.43445 -61.5142 -47.1616 -60.1852 -23.0514 12.941 -49.6713 16.6931 12.3209 TIMING: 44000 CPU: 376.974, 0.00847422/step Wall: 376.974, 0.00847422/step, 0.131821 hours remaining, 3784.148438 MB of memory in use. ENERGY: 44000 1889.0945 10330.0162 6844.0982 93.6025 -67915.1267 -608.7652 0.0000 0.0000 21879.8777 -27487.2028 309.2477 -49367.0805 -27483.3163 311.5610 112.3378 161.1993 310166.0718 -1.6072 -1.0987 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 -670.108 229.044 9.35972 229.044 -645.111 -320.14 9.35972 -320.14 141.892 GPRESSURE: 44500 -625.681 201.541 281.171 35.7993 -605.617 -410.859 73.0325 -184.002 191.621 PRESSAVG: 44500 3.91952 -16.8465 -5.41097 -16.8465 3.35112 77.4818 -5.41097 77.4818 -9.14331 GPRESSAVG: 44500 3.34956 -15.9812 -6.86291 -16.3236 5.07981 76.0927 -7.79129 76.4452 -9.34588 TIMING: 44500 CPU: 381.189, 0.00843101/step Wall: 381.189, 0.00843101/step, 0.129978 hours remaining, 3784.148438 MB of memory in use. ENERGY: 44500 1954.3684 10338.9372 6900.2549 86.1584 -67592.8351 -851.4867 0.0000 0.0000 22072.4766 -27092.1263 311.9699 -49164.6029 -26666.1348 308.2128 -391.1089 -346.5591 310629.4694 -0.6242 -0.3055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 386.302 LDB: ============== END OF LOAD BALANCING =============== 386.302 LDB: =============== DONE WITH MIGRATION ================ 386.303 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 386.648 LDB: Largest compute 2956 load 0.040896 is 13.7% of average load 0.298508 LDB: Average compute 0.010211 is 3.4% of average load 0.298508 LDB: TIME 386.651 LOAD: AVG 0.298508 MAX 0.329382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.15 MB LDB: TIME 386.653 LOAD: AVG 0.298508 MAX 0.329382 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3784.15 MB LDB: TIME 386.659 LOAD: AVG 0.298508 MAX 0.314759 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3784.15 MB LDB: ============== END OF LOAD BALANCING =============== 386.661 LDB: =============== DONE WITH MIGRATION ================ 386.664 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 -215.897 -12.6894 174.224 -12.6894 -174.973 42.3468 174.224 42.3468 532.253 GPRESSURE: 45000 -162.673 -77.2457 127.052 -162.649 -283.738 11.9927 286.636 45.5919 614.029 PRESSAVG: 45000 10.1938 -17.4996 -41.0506 -17.4996 -4.06594 30.4032 -41.0506 30.4032 -5.12129 GPRESSAVG: 45000 9.94509 -17.6094 -40.536 -18.3009 -6.24874 30.6843 -40.4748 29.3302 -4.93367 TIMING: 45000 CPU: 385.43, 0.00848025/step Wall: 385.43, 0.00848025/step, 0.129559 hours remaining, 3784.148438 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 1860.3950 10355.7150 6906.5755 83.4175 -67746.5913 -665.2266 0.0000 0.0000 22011.5546 -27194.1601 311.1088 -49205.7148 -27020.4886 310.7991 47.1277 55.8727 310910.2897 0.3355 -0.4124 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 -52.853 -66.5334 2.21285 -66.5334 157.44 -189.735 2.21285 -189.735 -830.766 GPRESSURE: 45500 -129.909 11.2886 -172.143 36.1742 127.559 -261.378 84.7808 -270.795 -687.208 PRESSAVG: 45500 4.11445 -34.868 -12.7173 -34.868 -3.87639 10.0369 -12.7173 10.0369 7.74921 GPRESSAVG: 45500 6.14923 -32.6153 -14.5712 -34.8322 -2.34825 10.0269 -14.1905 10.408 6.75706 TIMING: 45500 CPU: 389.641, 0.00842256/step Wall: 389.641, 0.00842256/step, 0.127508 hours remaining, 3784.148438 MB of memory in use. ENERGY: 45500 1899.6270 10378.2605 6918.3866 78.0989 -67574.2458 -735.0348 0.0000 0.0000 22065.8180 -26969.0896 311.8758 -49034.9075 -26771.9054 309.9589 -242.0597 -229.8525 311872.6766 2.6624 3.5193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 WRITING COORDINATES TO DCD FILE AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 46000 TO 310 KELVIN. PRESSURE: 46000 1027.08 88.7795 113.114 88.7795 -5.66477 -1.54782 113.114 -1.54782 639.176 GPRESSURE: 46000 1061.89 -50.7798 110.722 61.0609 194.887 -41.8478 154.458 -200.659 471.928 PRESSAVG: 46000 -21.5777 -46.8166 -40.0906 -46.8166 -11.7249 12.9093 -40.0906 12.9093 1.84976 GPRESSAVG: 46000 -20.2534 -47.1144 -39.0301 -46.6701 -11.587 13.4907 -39.1303 12.9432 2.50882 TIMING: 46000 CPU: 393.888, 0.00849504/step Wall: 393.888, 0.00849504/step, 0.127426 hours remaining, 3784.148438 MB of memory in use. ENERGY: 46000 1846.4015 10426.8388 6909.5057 80.6106 -67547.3203 -526.7734 0.0000 0.0000 21800.3230 -27010.4141 308.1233 -48810.7371 -26921.6501 312.6958 553.5318 576.2351 309944.8775 -10.4843 -9.7772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE AT STEP 46500 WRITING COORDINATES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 46500 TO 310 KELVIN. PRESSURE: 46500 19.9121 -13.7101 -95.5875 -13.7101 -74.1428 176.144 -95.5875 176.144 582.475 GPRESSURE: 46500 108.866 -1.5341 -114.892 24.331 -118.632 140.038 170.435 133.772 501.74 PRESSAVG: 46500 11.1829 16.3836 16.9265 16.3836 -3.30001 57.6757 16.9265 57.6757 -2.97933 GPRESSAVG: 46500 9.3093 17.9978 15.9727 15.7154 -2.53321 56.6514 17.3948 59.5078 -2.84351 TIMING: 46500 CPU: 398.173, 0.00856861/step Wall: 398.173, 0.00856861/step, 0.127339 hours remaining, 3784.148438 MB of memory in use. ENERGY: 46500 1851.2376 10362.0206 6894.8395 72.4615 -67775.9533 -638.8139 0.0000 0.0000 21944.6058 -27289.6022 310.1626 -49234.2080 -27194.5032 311.5761 176.0815 163.9913 310899.0577 1.6345 1.3109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 399.931 LDB: ============== END OF LOAD BALANCING =============== 399.931 LDB: =============== DONE WITH MIGRATION ================ 399.932 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 400.276 LDB: Largest compute 2956 load 0.039890 is 13.4% of average load 0.298191 LDB: Average compute 0.010229 is 3.4% of average load 0.298191 LDB: TIME 400.28 LOAD: AVG 0.298191 MAX 0.338253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.15 MB LDB: TIME 400.281 LOAD: AVG 0.298191 MAX 0.338253 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3784.15 MB LDB: TIME 400.286 LOAD: AVG 0.298191 MAX 0.314454 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3784.15 MB LDB: ============== END OF LOAD BALANCING =============== 400.289 LDB: =============== DONE WITH MIGRATION ================ 400.291 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 -556.962 111.231 56.3206 111.231 -229.577 276.212 56.3206 276.212 -238.603 GPRESSURE: 47000 -388.756 -60.3873 143.885 51.9136 -201.101 235.084 153.975 129.242 -405.679 PRESSAVG: 47000 -0.0867208 -66.9937 29.7951 -66.9937 13.2302 12.2917 29.7951 12.2917 -1.82507 GPRESSAVG: 47000 -1.67961 -67.3437 30.742 -67.8776 12.3875 12.985 29.9411 12.4389 -2.42343 TIMING: 47000 CPU: 402.426, 0.00850584/step Wall: 402.426, 0.00850584/step, 0.125225 hours remaining, 3790.148438 MB of memory in use. ENERGY: 47000 1852.6862 10366.9363 6861.4983 82.4555 -67720.5377 -787.5318 0.0000 0.0000 21834.3078 -27510.1853 308.6036 -49344.4931 -27465.1931 311.0308 -341.7143 -331.8451 310026.9269 3.7728 2.7615 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 394.522 -214.393 43.8464 -214.393 225.257 238.084 43.8464 238.084 397.746 GPRESSURE: 47500 370.542 -183.6 90.4509 81.4937 229.583 199.577 21.0659 160.901 423.612 PRESSAVG: 47500 1.13739 -48.8957 -14.9598 -48.8957 17.6587 29.1011 -14.9598 29.1011 -8.33602 GPRESSAVG: 47500 0.327445 -48.8891 -15.6646 -45.6302 18.3731 28.2592 -12.6442 27.6979 -7.82251 TIMING: 47500 CPU: 406.671, 0.00849173/step Wall: 406.671, 0.00849173/step, 0.123838 hours remaining, 3790.148438 MB of memory in use. ENERGY: 47500 1876.9850 10241.9834 6907.2594 86.4698 -68069.6657 -432.3753 0.0000 0.0000 21956.0621 -27433.2814 310.3245 -49389.3435 -27284.8375 308.7948 339.1750 341.2456 310819.7927 3.4867 3.6260 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 -111.216 -86.2973 138.207 -86.2973 273.733 287.615 138.207 287.615 517.094 GPRESSURE: 48000 -104.167 -137.73 232.807 15.698 406.04 189.932 5.74007 -19.4457 408.951 PRESSAVG: 48000 3.30742 -108.815 -32.7824 -108.815 -9.76229 -29.1598 -32.7824 -29.1598 -2.60487 GPRESSAVG: 48000 1.50061 -107.766 -33.075 -107.879 -9.53339 -29.7744 -33.27 -28.9421 -3.48658 TIMING: 48000 CPU: 410.921, 0.0084989/step Wall: 410.921, 0.0084989/step, 0.122762 hours remaining, 3790.148438 MB of memory in use. ENERGY: 48000 1878.0257 10406.1106 6841.7367 87.5447 -67979.6122 -555.2888 0.0000 0.0000 21926.2829 -27395.2005 309.9036 -49321.4833 -27209.1813 310.0253 226.5372 236.9411 310047.8592 -3.0199 -3.8398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 413.532 LDB: ============== END OF LOAD BALANCING =============== 413.532 LDB: =============== DONE WITH MIGRATION ================ 413.533 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 413.874 LDB: Largest compute 109 load 0.042279 is 14.2% of average load 0.297403 LDB: Average compute 0.010212 is 3.4% of average load 0.297403 LDB: TIME 413.876 LOAD: AVG 0.297403 MAX 0.330394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.15 MB LDB: TIME 413.879 LOAD: AVG 0.297403 MAX 0.330394 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3790.15 MB LDB: TIME 413.884 LOAD: AVG 0.297403 MAX 0.313646 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3790.15 MB LDB: ============== END OF LOAD BALANCING =============== 413.886 LDB: =============== DONE WITH MIGRATION ================ 413.888 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 -223.506 -307.68 12.7501 -307.68 -118.385 665.904 12.7501 665.904 501.283 GPRESSURE: 48500 -154.85 -211.541 -9.00588 -374.274 30.9749 526.686 -117.78 557.435 348.537 PRESSAVG: 48500 -10.8957 -31.3059 -21.4486 -31.3059 6.15781 -51.3537 -21.4486 -51.3537 5.49968 GPRESSAVG: 48500 -10.0033 -30.7943 -22.2039 -32.6539 5.03162 -52.4995 -22.3698 -53.3686 6.60572 TIMING: 48500 CPU: 415.201, 0.00855993/step Wall: 415.201, 0.00855993/step, 0.122455 hours remaining, 3790.148438 MB of memory in use. ENERGY: 48500 1897.6166 10332.3389 6850.9486 90.5361 -67746.9636 -745.7194 0.0000 0.0000 21931.9779 -27389.2649 309.9841 -49321.2429 -27168.0912 310.1325 53.1307 74.8875 310922.8206 0.2539 0.5447 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 434.584 612.775 227.894 612.775 80.8489 157.966 227.894 157.966 246.711 GPRESSURE: 49000 361.894 467.579 442.965 694.945 165.121 90.0985 455.282 364.815 281.734 PRESSAVG: 49000 11.2565 -8.29094 27.3168 -8.29094 2.15211 -20.0887 27.3168 -20.0887 -4.69299 GPRESSAVG: 49000 9.83165 -9.0132 27.5246 -12.5652 4.68479 -20.5256 26.444 -19.8884 -4.01789 TIMING: 49000 CPU: 419.468, 0.00853372/step Wall: 419.468, 0.00853372/step, 0.120894 hours remaining, 3790.148438 MB of memory in use. ENERGY: 49000 1863.3695 10285.7780 6819.1346 78.4309 -67966.8245 -515.6787 0.0000 0.0000 21999.4232 -27436.3670 310.9373 -49435.7902 -27304.4230 309.3624 254.0481 269.5828 310475.0979 2.9052 3.4995 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 343.34 0.887207 -185.437 0.887207 426.962 -137.539 -185.437 -137.539 -201.641 GPRESSURE: 49500 331.443 -49.0627 -131.671 93.352 523.707 -270.153 -174.42 -44.6894 -274.42 PRESSAVG: 49500 -3.95646 -14.1744 48.0367 -14.1744 -9.26839 8.23804 48.0367 8.23804 6.83554 GPRESSAVG: 49500 -3.61562 -13.4059 48.7809 -12.732 -9.43819 9.19055 47.6407 7.75877 6.53122 TIMING: 49500 CPU: 423.747, 0.00855946/step Wall: 423.747, 0.00855946/step, 0.12007 hours remaining, 3790.148438 MB of memory in use. ENERGY: 49500 1846.6906 10376.2168 6862.1312 77.3552 -67984.2225 -577.6253 0.0000 0.0000 21917.7842 -27481.6700 309.7835 -49399.4542 -27337.0660 310.0719 189.5537 193.5765 309444.0256 -2.1298 -2.1742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 427.192 LDB: ============== END OF LOAD BALANCING =============== 427.193 LDB: =============== DONE WITH MIGRATION ================ 427.194 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 427.535 LDB: Largest compute 2905 load 0.040095 is 13.4% of average load 0.298908 LDB: Average compute 0.010243 is 3.4% of average load 0.298908 LDB: TIME 427.537 LOAD: AVG 0.298908 MAX 0.323936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.15 MB LDB: TIME 427.54 LOAD: AVG 0.298908 MAX 0.323936 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3790.15 MB LDB: TIME 427.544 LOAD: AVG 0.298908 MAX 0.315113 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3790.15 MB LDB: ============== END OF LOAD BALANCING =============== 427.547 LDB: =============== DONE WITH MIGRATION ================ 427.548 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 -419.147 -73.869 74.2773 -73.869 -457.291 -96.516 74.2773 -96.516 -484.77 GPRESSURE: 50000 -470.407 -65.8354 164.959 -146.708 -409.907 -127.276 310.029 -251.858 -458.246 PRESSAVG: 50000 -15.0667 -12.1321 45.0728 -12.1321 9.04054 11.2151 45.0728 11.2151 -1.91047 GPRESSAVG: 50000 -15.4489 -10.836 44.7221 -14.6925 10.6612 10.957 44.1622 9.95396 -0.554773 TIMING: 50000 CPU: 428.007, 0.00851967/step Wall: 428.007, 0.00851967/step, 0.118329 hours remaining, 3790.148438 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 1871.3695 10320.4051 6881.8680 81.2620 -67782.7169 -746.2964 0.0000 0.0000 21925.8591 -27448.2496 309.8976 -49374.1087 -27195.8056 310.0089 -453.7359 -446.1867 309879.4538 -2.6455 -1.7808 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 -119.604 237.477 -430.526 237.477 261.097 41.3563 -430.526 41.3563 -283.212 GPRESSURE: 50500 -55.3099 125.558 -251.325 173.083 311.786 -30.0505 -561.799 -40.2052 -315.42 PRESSAVG: 50500 3.81655 -40.1946 -15.0727 -40.1946 -7.4111 -67.0887 -15.0727 -67.0887 -4.46535 GPRESSAVG: 50500 2.55718 -41.4538 -13.3839 -39.8194 -7.714 -66.0512 -15.8017 -68.8843 -5.06495 TIMING: 50500 CPU: 432.304, 0.00859311/step Wall: 432.304, 0.00859311/step, 0.118155 hours remaining, 3790.148438 MB of memory in use. ENERGY: 50500 1863.5289 10323.4049 6896.5461 94.4578 -67748.8037 -717.1325 0.0000 0.0000 21841.7819 -27446.2166 308.7093 -49287.9985 -27300.5806 309.7415 -47.2397 -19.6477 310046.9937 -2.6866 -3.4073 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 143.147 419.241 245.464 419.241 1.38724 74.491 245.464 74.491 219.159 GPRESSURE: 51000 284.978 234.78 188.571 495.976 -7.13095 -6.61074 153.426 59.6568 137.426 PRESSAVG: 51000 2.03932 -20.95 -14.1597 -20.95 -1.22186 -38.7012 -14.1597 -38.7012 3.30831 GPRESSAVG: 51000 2.01283 -21.1329 -14.8763 -21.196 -1.32409 -38.4998 -15.8182 -39.2641 3.82062 TIMING: 51000 CPU: 436.58, 0.00855293/step Wall: 436.58, 0.00855293/step, 0.116415 hours remaining, 3796.148438 MB of memory in use. ENERGY: 51000 1822.8980 10468.8616 6823.4885 80.9311 -67840.9127 -519.9939 0.0000 0.0000 21834.2541 -27330.4733 308.6029 -49164.7274 -27217.9178 309.9361 121.2311 138.4244 310909.9308 1.3753 1.5031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 440.885 LDB: ============== END OF LOAD BALANCING =============== 440.886 LDB: =============== DONE WITH MIGRATION ================ 440.887 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 441.228 LDB: Largest compute 109 load 0.040544 is 13.6% of average load 0.298520 LDB: Average compute 0.010231 is 3.4% of average load 0.298520 LDB: TIME 441.231 LOAD: AVG 0.29852 MAX 0.322598 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.15 MB LDB: TIME 441.233 LOAD: AVG 0.29852 MAX 0.322598 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3796.15 MB LDB: TIME 441.237 LOAD: AVG 0.29852 MAX 0.314604 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: ============== END OF LOAD BALANCING =============== 441.24 LDB: =============== DONE WITH MIGRATION ================ 441.242 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 -728.268 193.933 63.8308 193.933 -119.057 108.771 63.8308 108.771 637.178 GPRESSURE: 51500 -583.919 80.1599 27.0104 170.783 -148.216 113.101 145.127 191.205 603.59 PRESSAVG: 51500 -12.2729 -16.5492 -46.1075 -16.5492 -5.79782 -24.2421 -46.1075 -24.2421 -6.17023 GPRESSAVG: 51500 -14.3444 -15.4846 -45.6189 -15.9871 -5.24522 -25.6704 -43.2402 -23.9454 -5.87551 TIMING: 51500 CPU: 440.852, 0.008544/step Wall: 440.852, 0.008544/step, 0.115107 hours remaining, 3796.148438 MB of memory in use. ENERGY: 51500 1895.3002 10390.1822 6861.6299 85.0897 -67752.6793 -618.3482 0.0000 0.0000 21937.8050 -27201.0205 310.0664 -49138.8255 -26970.6289 310.4206 -70.0490 -42.8480 310901.0229 -8.0803 -8.4884 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 341.689 104.658 -344.902 104.658 106.594 -48.6345 -344.902 -48.6345 -208.478 GPRESSURE: 52000 513.138 142.996 -386.554 67.3238 111.015 -106.514 -353.652 1.87556 -248.24 PRESSAVG: 52000 10.4453 -9.15053 -12.1128 -9.15053 4.035 -11.4379 -12.1128 -11.4379 -10.9134 GPRESSAVG: 52000 9.11665 -8.8144 -11.6361 -8.80153 2.39987 -11.4006 -12.7356 -13.0247 -10.139 TIMING: 52000 CPU: 445.069, 0.008433/step Wall: 445.069, 0.008433/step, 0.11244 hours remaining, 3796.148438 MB of memory in use. ENERGY: 52000 1855.5912 10303.8377 6915.2804 66.7103 -67773.9787 -602.8809 0.0000 0.0000 22002.9997 -27232.4403 310.9879 -49235.4400 -27029.8745 310.6502 79.9352 125.3045 310394.6569 1.1890 0.4592 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 348.889 -1.15939 -51.4438 -1.15939 90.5981 -32.6132 -51.4438 -32.6132 524.587 GPRESSURE: 52500 399.565 -137.373 3.89977 99.2016 -22.8432 74.5668 -147.311 -151.156 661.154 PRESSAVG: 52500 -15.1341 19.0302 27.7175 19.0302 -5.69089 -52.881 27.7175 -52.881 -5.06968 GPRESSAVG: 52500 -14.7284 18.4171 26.5731 18.8621 -7.84103 -52.0592 26.3471 -53.4033 -5.00239 TIMING: 52500 CPU: 449.312, 0.00848613/step Wall: 449.312, 0.00848614/step, 0.11197 hours remaining, 3796.148438 MB of memory in use. ENERGY: 52500 1881.5136 10434.0463 6852.5212 76.5679 -67646.3531 -727.5594 0.0000 0.0000 21962.8766 -27166.3869 310.4208 -49129.2635 -26991.6370 311.6703 321.3579 345.9587 309897.9265 -8.6316 -9.1906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 454.432 LDB: ============== END OF LOAD BALANCING =============== 454.432 LDB: =============== DONE WITH MIGRATION ================ 454.433 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 454.771 LDB: Largest compute 128 load 0.037971 is 12.7% of average load 0.298771 LDB: Average compute 0.010248 is 3.4% of average load 0.298771 LDB: TIME 454.774 LOAD: AVG 0.298771 MAX 0.322438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.15 MB LDB: TIME 454.776 LOAD: AVG 0.298771 MAX 0.322438 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: TIME 454.779 LOAD: AVG 0.298771 MAX 0.314967 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: ============== END OF LOAD BALANCING =============== 454.782 LDB: =============== DONE WITH MIGRATION ================ 454.784 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 -475.869 -230.286 -30.5503 -230.286 -13.3136 -184.949 -30.5503 -184.949 -333.558 GPRESSURE: 53000 -447.508 -98.5717 49.9564 -252.65 -38.0772 -201.732 80.1051 -144.059 -337.167 PRESSAVG: 53000 6.19528 16.0706 18.6604 16.0706 0.474545 31.1845 18.6604 31.1845 5.37765 GPRESSAVG: 53000 5.90632 16.7272 16.4381 15.6154 2.06095 31.8417 19.4613 32.8525 5.91282 TIMING: 53000 CPU: 453.554, 0.0084842/step Wall: 453.554, 0.0084842/step, 0.110766 hours remaining, 3796.148438 MB of memory in use. ENERGY: 53000 1881.2318 10379.2713 6871.6279 92.1033 -67885.0800 -578.6190 0.0000 0.0000 21951.5985 -27287.8663 310.2614 -49239.4648 -27130.6166 310.6374 -274.2466 -274.2508 309766.1190 4.0158 4.6267 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 445.454 131.197 -244.01 131.197 -135.227 254.905 -244.01 254.905 -568.206 GPRESSURE: 53500 482.293 149.494 -319.562 -20.771 -253.794 179.548 -20.0436 307.938 -390.812 PRESSAVG: 53500 3.71505 1.24584 26.6747 1.24584 -5.64438 8.59172 26.6747 8.59172 -12.2618 GPRESSAVG: 53500 2.50879 0.253383 24.7065 0.643369 -7.5304 7.52612 27.2862 9.37042 -11.2857 TIMING: 53500 CPU: 457.768, 0.00842904/step Wall: 457.768, 0.00842904/step, 0.108875 hours remaining, 3796.148438 MB of memory in use. ENERGY: 53500 1869.9267 10377.2741 6861.1719 82.4506 -67880.7703 -776.4782 0.0000 0.0000 21946.8957 -27519.5295 310.1949 -49466.4252 -27287.5064 310.3762 -85.9932 -54.1042 310021.7407 -4.7304 -5.4358 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 -359.074 559 -115.248 559 -558.43 -397.053 -115.248 -397.053 342.368 GPRESSURE: 54000 -233.041 312.454 -217.577 528.781 -488.012 -388.702 8.50026 -239.399 229.64 PRESSAVG: 54000 -5.8548 -4.68266 11.4527 -4.68266 3.76161 42.6115 11.4527 42.6115 24.4208 GPRESSAVG: 54000 -6.04481 -5.55228 12.5739 -5.6907 4.78488 44.1999 11.578 41.8935 23.4884 TIMING: 54000 CPU: 462.024, 0.00851143/step Wall: 462.024, 0.00851143/step, 0.108757 hours remaining, 3796.148438 MB of memory in use. ENERGY: 54000 1904.6943 10494.8941 6889.6929 79.4176 -67802.4213 -764.6192 0.0000 0.0000 22040.4413 -27157.9003 311.5171 -49198.3416 -26917.2077 309.2640 -191.7120 -163.8043 309084.6915 7.4425 7.4095 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 -27.6683 321.744 -554.827 321.744 236.976 -241.749 -554.827 -241.749 -221.443 GPRESSURE: 54500 106.319 367.798 -525.833 284.338 158.584 -279.884 -500.046 -149.684 -263.279 PRESSAVG: 54500 -4.51187 -19.0359 50.8376 -19.0359 -2.46492 26.5718 50.8376 26.5718 4.39319 GPRESSAVG: 54500 -6.53007 -20.0624 52.8273 -19.8228 -2.17807 27.7778 49.6192 26.836 4.54607 TIMING: 54500 CPU: 466.291, 0.00853359/step Wall: 466.291, 0.00853359/step, 0.107855 hours remaining, 3796.148438 MB of memory in use. ENERGY: 54500 1880.4995 10468.7609 6864.4853 89.7523 -67959.5080 -694.6252 0.0000 0.0000 21927.2270 -27423.4082 309.9169 -49350.6352 -27276.5315 310.3637 -4.0453 0.5414 310397.8069 -0.8612 -1.3874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 468.046 LDB: ============== END OF LOAD BALANCING =============== 468.047 LDB: =============== DONE WITH MIGRATION ================ 468.048 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 468.388 LDB: Largest compute 128 load 0.039120 is 13.1% of average load 0.297497 LDB: Average compute 0.010225 is 3.4% of average load 0.297497 LDB: TIME 468.392 LOAD: AVG 0.297497 MAX 0.322516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.15 MB LDB: TIME 468.393 LOAD: AVG 0.297497 MAX 0.322516 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: TIME 468.398 LOAD: AVG 0.297497 MAX 0.313679 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: ============== END OF LOAD BALANCING =============== 468.4 LDB: =============== DONE WITH MIGRATION ================ 468.403 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 51.4595 -196.253 265.774 -196.253 -333.756 221.364 265.774 221.364 -983.762 GPRESSURE: 55000 67.4627 -111.362 162.267 -300.16 -303.08 193.32 154.521 165.282 -972.287 PRESSAVG: 55000 7.93525 9.21387 51.9554 9.21387 -20.0297 3.7568 51.9554 3.7568 5.38888 GPRESSAVG: 55000 9.13136 9.12471 51.1936 9.64507 -21.0051 2.95301 52.7491 5.26842 6.62078 TIMING: 55000 CPU: 470.554, 0.00852512/step Wall: 470.554, 0.00852512/step, 0.106564 hours remaining, 3796.148438 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 1826.3382 10248.5613 6898.2657 69.1033 -67803.6825 -540.2244 0.0000 0.0000 21914.8513 -27386.7873 309.7420 -49301.6385 -27203.6545 309.4777 -422.0195 -402.6347 309973.8331 -2.2352 -1.7510 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 538.667 266.802 -11.9622 266.802 -176.731 -42.4773 -11.9622 -42.4773 -43.8191 GPRESSURE: 55500 393.81 210.844 8.02262 -8.09149 37.3547 40.6724 -115.308 -107.697 -67.4161 PRESSAVG: 55500 6.62898 -39.6459 29.6285 -39.6459 14.7759 -40.7908 29.6285 -40.7908 -9.51857 GPRESSAVG: 55500 4.4766 -39.4536 30.1454 -39.3713 15.523 -40.7413 29.9704 -42.1449 -9.7693 TIMING: 55500 CPU: 474.861, 0.00861444/step Wall: 474.861, 0.00861444/step, 0.106484 hours remaining, 3796.148438 MB of memory in use. ENERGY: 55500 1886.2839 10265.6302 6901.4212 89.1245 -67641.9179 -653.8259 0.0000 0.0000 22029.8483 -27123.4356 311.3674 -49153.2839 -26848.2715 310.6404 106.0388 121.2495 310542.0679 3.9621 3.4101 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 364.565 179.525 -366.042 179.525 285.351 -280.282 -366.042 -280.282 439.001 GPRESSURE: 56000 300.407 -26.3977 -405.606 178.304 302.201 -370.143 -405.271 -264.029 530.821 PRESSAVG: 56000 -15.6401 -15.9871 43.0993 -15.9871 -3.67403 -58.5399 43.0993 -58.5399 0.156356 GPRESSAVG: 56000 -14.5806 -14.8122 43.6263 -15.4305 -2.40455 -57.372 43.0374 -57.9791 1.96128 TIMING: 56000 CPU: 479.108, 0.00849493/step Wall: 479.108, 0.00849493/step, 0.103827 hours remaining, 3796.148438 MB of memory in use. ENERGY: 56000 1893.4976 10280.6145 6913.2351 98.7854 -67638.0116 -620.8692 0.0000 0.0000 21954.0857 -27118.6627 310.2966 -49072.7483 -26982.1409 311.1058 362.9721 377.8100 309950.4806 -6.3859 -5.0079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 481.704 LDB: ============== END OF LOAD BALANCING =============== 481.704 LDB: =============== DONE WITH MIGRATION ================ 481.705 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 482.043 LDB: Largest compute 128 load 0.041477 is 13.9% of average load 0.297727 LDB: Average compute 0.010184 is 3.4% of average load 0.297727 LDB: TIME 482.046 LOAD: AVG 0.297727 MAX 0.325333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.15 MB LDB: TIME 482.048 LOAD: AVG 0.297727 MAX 0.325333 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: TIME 482.052 LOAD: AVG 0.297727 MAX 0.314038 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: ============== END OF LOAD BALANCING =============== 482.054 LDB: =============== DONE WITH MIGRATION ================ 482.056 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 -464.546 149.675 332.2 149.675 32.7176 323.801 332.2 323.801 -291.563 GPRESSURE: 56500 -344.894 155.181 322.605 156.65 -30.7992 524.319 -27.4108 75.7779 -247.671 PRESSAVG: 56500 12.5283 -5.04016 -3.78868 -5.04016 8.31083 34.3415 -3.78868 34.3415 -1.46793 GPRESSAVG: 56500 11.6955 -3.02162 -0.851271 -5.33433 8.20694 34.4273 -3.35562 32.3817 -0.904091 TIMING: 56500 CPU: 483.344, 0.0084712/step Wall: 483.344, 0.0084712/step, 0.10236 hours remaining, 3796.148438 MB of memory in use. ENERGY: 56500 1920.3892 10287.6739 6870.5581 86.6277 -67555.0100 -832.7866 0.0000 0.0000 21974.1971 -27248.3506 310.5808 -49222.5478 -27008.3632 310.0174 -241.1302 -207.7881 310503.0132 6.4570 6.3328 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 299.16 -229.837 -1.59814 -229.837 275.379 267.647 -1.59814 267.647 15.1087 GPRESSURE: 57000 418.513 -54.7718 43.7402 -170.819 114.274 336.519 190.629 306.088 100.838 PRESSAVG: 57000 -13.6953 -36.7097 -41.2227 -36.7097 9.66817 13.1196 -41.2227 13.1196 -5.88687 GPRESSAVG: 57000 -13.9687 -36.493 -41.0316 -37.5331 11.9358 11.7365 -41.2449 15.0255 -5.94583 TIMING: 57000 CPU: 487.584, 0.00848008/step Wall: 487.584, 0.00848008/step, 0.10129 hours remaining, 3796.148438 MB of memory in use. ENERGY: 57000 1836.4924 10238.9862 6912.0210 96.4124 -67937.1162 -611.9084 0.0000 0.0000 21955.2363 -27509.8761 310.3128 -49465.1124 -27404.3788 310.6821 196.5491 211.2084 310096.3221 -3.3047 -2.6596 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 -128.309 -35.0607 -110.281 -35.0607 118.418 154.894 -110.281 154.894 -501.533 GPRESSURE: 57500 11.4079 9.16182 -59.6893 -23.1693 -101.917 125.651 -176.876 226.777 -307.703 PRESSAVG: 57500 4.59212 -10.8036 16.5268 -10.8036 -5.64576 34.148 16.5268 34.148 -11.1226 GPRESSAVG: 57500 5.6536 -10.9141 15.9377 -11.7805 -4.99851 33.5006 15.6252 32.7711 -11.0845 TIMING: 57500 CPU: 491.801, 0.00843365/step Wall: 491.801, 0.00843365/step, 0.0995639 hours remaining, 3796.148438 MB of memory in use. ENERGY: 57500 1892.1499 10327.6740 6911.1044 76.8227 -67902.1969 -646.7538 0.0000 0.0000 21951.0431 -27390.1565 310.2535 -49341.1996 -27251.7780 310.0774 -170.4746 -132.7372 310420.9256 -4.0588 -3.4765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 495.236 LDB: ============== END OF LOAD BALANCING =============== 495.236 LDB: =============== DONE WITH MIGRATION ================ 495.237 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 495.574 LDB: Largest compute 151 load 0.042294 is 14.2% of average load 0.297617 LDB: Average compute 0.010222 is 3.4% of average load 0.297617 LDB: TIME 495.577 LOAD: AVG 0.297617 MAX 0.332261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.15 MB LDB: TIME 495.579 LOAD: AVG 0.297617 MAX 0.332261 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: TIME 495.584 LOAD: AVG 0.297617 MAX 0.313916 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: ============== END OF LOAD BALANCING =============== 495.586 LDB: =============== DONE WITH MIGRATION ================ 495.588 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 -475.076 176.136 -364.395 176.136 -130.991 -149.62 -364.395 -149.62 -594.333 GPRESSURE: 58000 -536.35 81.4583 -392.894 274.616 -180.136 -174.614 -113.309 -174.838 -484.586 PRESSAVG: 58000 3.50377 20.6226 37.887 20.6226 10.2949 37.4258 37.887 37.4258 2.96429 GPRESSAVG: 58000 2.06514 18.7175 36.7587 22.2544 11.7991 39.6169 39.416 37.1519 3.6561 TIMING: 58000 CPU: 496.021, 0.00844119/step Wall: 496.021, 0.00844119/step, 0.0984806 hours remaining, 3796.148438 MB of memory in use. ENERGY: 58000 1841.7268 10397.5547 6883.5278 85.4265 -67882.8283 -632.0117 0.0000 0.0000 21856.5219 -27450.0822 308.9176 -49306.6041 -27406.6291 310.5599 -400.1332 -400.3574 310727.6442 5.5877 5.8401 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 -273.635 -53.281 -311.471 -53.281 -145.889 419.088 -311.471 419.088 -806.238 GPRESSURE: 58500 -110.898 -22.3452 -254.788 -69.2698 -190.101 537.289 -288.362 336.339 -778.726 PRESSAVG: 58500 -2.00908 -0.856169 54.0413 -0.856169 -12.6434 48.2492 54.0413 48.2492 -10.724 GPRESSAVG: 58500 -0.787225 0.321888 54.8325 0.493911 -10.5852 50.0062 52.8788 47.9642 -11.0239 TIMING: 58500 CPU: 500.259, 0.00847555/step Wall: 500.259, 0.00847555/step, 0.0977043 hours remaining, 3796.148438 MB of memory in use. ENERGY: 58500 1836.6940 10263.7922 6876.9659 85.7740 -67634.8601 -870.4289 0.0000 0.0000 22092.1607 -27349.9022 312.2481 -49442.0629 -27045.5674 308.9964 -408.5872 -359.9081 309291.6377 -8.4588 -7.4654 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 -118.094 185.947 -272.36 185.947 55.8853 -184.059 -272.36 -184.059 -35.7197 GPRESSURE: 59000 -185.214 151.355 -213.513 227.696 199.726 -66.6833 -204.187 -179.093 -82.8184 PRESSAVG: 59000 -0.0327565 -15.1081 24.2162 -15.1081 -5.41836 66.3041 24.2162 66.3041 -0.663589 GPRESSAVG: 59000 -1.38501 -14.9355 22.5662 -12.7933 -3.70003 67.1768 23.202 65.1269 -1.81024 TIMING: 59000 CPU: 504.837, 0.00915656/step Wall: 504.837, 0.00915656/step, 0.104283 hours remaining, 3796.148438 MB of memory in use. ENERGY: 59000 1857.8233 10417.8927 6888.5455 92.2506 -67906.0268 -664.3204 0.0000 0.0000 21945.8423 -27367.9929 310.1800 -49313.8352 -27274.5110 310.6736 -32.6429 -22.7686 310175.8767 -2.0382 -2.2984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 509.138 LDB: ============== END OF LOAD BALANCING =============== 509.138 LDB: =============== DONE WITH MIGRATION ================ 509.139 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 509.479 LDB: Largest compute 1576 load 0.040697 is 13.6% of average load 0.298953 LDB: Average compute 0.010229 is 3.4% of average load 0.298953 LDB: TIME 509.482 LOAD: AVG 0.298953 MAX 0.325105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.15 MB LDB: TIME 509.484 LOAD: AVG 0.298953 MAX 0.325105 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: TIME 509.488 LOAD: AVG 0.298953 MAX 0.315286 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: ============== END OF LOAD BALANCING =============== 509.491 LDB: =============== DONE WITH MIGRATION ================ 509.492 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 93.8293 21.5522 371.92 21.5522 -217.969 381.028 371.92 381.028 149.315 GPRESSURE: 59500 79.3623 78.161 206.473 89.0662 -119.035 339.44 351.059 306.999 76.2124 PRESSAVG: 59500 -2.03759 23.0171 -44.2747 23.0171 8.40622 13.2219 -44.2747 13.2219 18.3438 GPRESSAVG: 59500 -1.29456 22.3794 -45.3673 22.4483 8.32497 13.5277 -42.5477 12.9306 15.694 TIMING: 59500 CPU: 509.097, 0.00851915/step Wall: 509.097, 0.00851915/step, 0.0958404 hours remaining, 3796.148438 MB of memory in use. ENERGY: 59500 1852.2724 10230.2087 6854.9284 82.4853 -68200.9520 -593.6254 0.0000 0.0000 21989.6766 -27785.0060 310.7996 -49774.6826 -27580.7093 309.1777 8.3916 12.1798 309762.5786 8.2375 7.5748 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 -73.4746 555.196 -119.374 555.196 -316.339 137.979 -119.374 137.979 -390.183 GPRESSURE: 60000 -2.44019 422.168 -245.372 386.16 -332.426 138.697 -73.8159 42.6926 -413.235 PRESSAVG: 60000 -14.051 66.2901 46.6829 66.2901 -3.21328 -0.73017 46.6829 -0.73017 -1.48837 GPRESSAVG: 60000 -14.7749 66.2898 46.2733 66.0104 -4.22102 -1.193 45.6298 -1.19579 -1.37268 TIMING: 60000 CPU: 513.352, 0.00851018/step Wall: 513.352, 0.00851019/step, 0.0945576 hours remaining, 3796.148438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60000 1837.1614 10357.0773 6853.7096 85.6885 -68065.2908 -722.4998 0.0000 0.0000 21919.8116 -27734.3422 309.8121 -49654.1538 -27571.8791 308.5836 -259.9990 -249.3669 310166.1527 -6.2509 -6.7895 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 183.706 33.1514 -44.4906 33.1514 -99.0415 430.18 -44.4906 430.18 79.9969 GPRESSURE: 60500 323.754 -15.6035 -45.3545 -188.909 -95.9462 362.471 22.4864 341.081 67.6291 PRESSAVG: 60500 0.897606 45.581 -40.4781 45.581 1.34556 71.9621 -40.4781 71.9621 -7.20308 GPRESSAVG: 60500 -0.62103 44.7573 -40.2042 44.5903 0.551777 73.3117 -40.0834 74.0339 -8.67693 TIMING: 60500 CPU: 517.628, 0.0085511/step Wall: 517.628, 0.0085511/step, 0.0938246 hours remaining, 3796.148438 MB of memory in use. ENERGY: 60500 1819.2689 10272.9272 6850.5003 81.8588 -68055.6374 -733.8434 0.0000 0.0000 21977.7132 -27787.2123 310.6305 -49764.9255 -27563.0827 307.6743 54.8871 98.4791 308212.1963 -1.6533 -2.9154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 522.772 LDB: ============== END OF LOAD BALANCING =============== 522.772 LDB: =============== DONE WITH MIGRATION ================ 522.773 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 523.112 LDB: Largest compute 1920 load 0.039623 is 13.2% of average load 0.300319 LDB: Average compute 0.010295 is 3.4% of average load 0.300319 LDB: TIME 523.115 LOAD: AVG 0.300319 MAX 0.333941 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.15 MB LDB: TIME 523.117 LOAD: AVG 0.300319 MAX 0.333941 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: TIME 523.124 LOAD: AVG 0.300319 MAX 0.316771 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: ============== END OF LOAD BALANCING =============== 523.127 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 523.13 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 -376.866 41.278 -146.684 41.278 -284.374 59.1311 -146.684 59.1311 -80.547 GPRESSURE: 61000 -434.265 169.117 -207.523 72.1414 -103.365 152.904 -298.635 126.117 -58.1075 PRESSAVG: 61000 6.86459 86.1494 14.8349 86.1494 2.33583 -27.1759 14.8349 -27.1759 7.52937 GPRESSAVG: 61000 6.34974 86.4818 14.1465 86.2689 1.70653 -28.1724 14.5522 -27.5363 6.81046 TIMING: 61000 CPU: 521.9, 0.00854447/step Wall: 521.9, 0.00854447/step, 0.0925651 hours remaining, 3796.148438 MB of memory in use. ENERGY: 61000 1922.9078 10275.9087 6878.6423 89.0145 -67864.1799 -882.4516 0.0000 0.0000 22093.0388 -27487.1195 312.2605 -49580.1583 -27292.0345 309.3746 -247.2623 -198.5792 308193.9653 5.5766 4.9556 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 -657.019 -214.092 -249.151 -214.092 50.4515 -259.068 -249.151 -259.068 491.308 GPRESSURE: 61500 -474.527 -316.737 -213.733 -64.825 44.2447 -317.847 -276.852 -250.406 449.616 PRESSAVG: 61500 12.1594 11.1556 -56.0075 11.1556 -14.5147 -36.1269 -56.0075 -36.1269 -9.04324 GPRESSAVG: 61500 13.9411 13.7491 -54.7135 9.2948 -15.4605 -34.3739 -57.4278 -34.4836 -8.94237 TIMING: 61500 CPU: 526.125, 0.00845017/step Wall: 526.125, 0.00845017/step, 0.0903699 hours remaining, 3796.148438 MB of memory in use. ENERGY: 61500 1856.5545 10195.3067 6910.0050 90.0834 -68155.0800 -601.3696 0.0000 0.0000 21981.8529 -27722.6470 310.6890 -49704.4999 -27602.7048 310.1368 -38.4198 6.4444 310639.6118 -3.7995 -3.4873 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 -738.028 78.5197 -18.2349 78.5197 -1021.42 -424.921 -18.2349 -424.921 -1022.06 GPRESSURE: 62000 -782.767 -214.705 -88.4417 113.767 -884.051 -500.835 -44.0688 -504.21 -1117.11 PRESSAVG: 62000 -11.0458 59.319 -42.7123 59.319 6.41064 -38.2879 -42.7123 -38.2879 2.20398 GPRESSAVG: 62000 -11.8951 60.1547 -41.1273 58.4623 9.73726 -36.9182 -44.0327 -37.657 2.14571 TIMING: 62000 CPU: 530.371, 0.00849263/step Wall: 530.371, 0.00849263/step, 0.0896445 hours remaining, 3796.148438 MB of memory in use. ENERGY: 62000 1891.4148 10266.0059 6898.3184 81.9241 -67665.9479 -1017.1912 0.0000 0.0000 22054.2348 -27491.2411 311.7120 -49545.4760 -27268.2062 309.0494 -927.1702 -927.9762 310008.8004 -0.8104 -0.0040 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 -97.3619 240.42 -219.759 240.42 -24.1788 -92.3063 -219.759 -92.3063 -210.856 GPRESSURE: 62500 -66.0618 197.233 -342.065 130.464 -222.651 -178.98 -233.82 -65.4795 -67.221 PRESSAVG: 62500 9.16307 28.1775 -40.216 28.1775 -6.18915 -36.8611 -40.216 -36.8611 -6.42434 GPRESSAVG: 62500 6.8425 29.9844 -42.3896 29.2997 -5.27891 -37.4871 -40.6902 -37.193 -5.87959 TIMING: 62500 CPU: 534.617, 0.00849216/step Wall: 534.617, 0.00849216/step, 0.08846 hours remaining, 3796.148438 MB of memory in use. ENERGY: 62500 1845.2757 10397.9739 6870.2159 69.9918 -67808.2944 -716.3957 0.0000 0.0000 21897.7561 -27443.4767 309.5004 -49341.2328 -27393.5764 309.4961 -110.7990 -118.6444 310250.2721 -1.1501 -1.4387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 536.37 LDB: ============== END OF LOAD BALANCING =============== 536.37 LDB: =============== DONE WITH MIGRATION ================ 536.371 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 536.707 LDB: Largest compute 139 load 0.038263 is 12.9% of average load 0.297733 LDB: Average compute 0.010216 is 3.4% of average load 0.297733 LDB: TIME 536.709 LOAD: AVG 0.297733 MAX 0.323259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.15 MB LDB: TIME 536.712 LOAD: AVG 0.297733 MAX 0.323259 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: TIME 536.715 LOAD: AVG 0.297733 MAX 0.314074 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: ============== END OF LOAD BALANCING =============== 536.717 LDB: =============== DONE WITH MIGRATION ================ 536.719 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 -388.319 -184.705 -300.051 -184.705 186.332 -171.036 -300.051 -171.036 38.0183 GPRESSURE: 63000 -214.831 -212.323 -235.238 -127.703 38.6631 -163.009 -343.628 -111.356 97.4386 PRESSAVG: 63000 -13.7336 -39.7533 -54.9634 -39.7533 12.2225 -8.04832 -54.9634 -8.04832 -7.42619 GPRESSAVG: 63000 -15.7707 -37.7493 -53.4332 -38.4365 13.6506 -10.552 -54.3988 -6.42089 -6.42968 TIMING: 63000 CPU: 538.851, 0.00846715/step Wall: 538.851, 0.00846715/step, 0.0870235 hours remaining, 3796.148438 MB of memory in use. ENERGY: 63000 1867.0003 10316.7772 6886.4681 80.9703 -67796.7935 -757.0068 0.0000 0.0000 21915.7960 -27486.7885 309.7554 -49402.5846 -27287.5359 310.1719 -54.6560 -26.2432 309786.9361 -2.9791 -2.8499 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 4.80506 -23.0106 48.4183 -23.0106 800.901 138.156 48.4183 138.156 -37.6423 GPRESSURE: 63500 111.144 -22.969 127.471 -56.4638 678.637 139.824 -69.6993 351.853 -0.975906 PRESSAVG: 63500 -7.31551 -14.1871 -9.26707 -14.1871 -14.2652 19.8931 -9.26707 19.8931 13.7873 GPRESSAVG: 63500 -7.35157 -14.029 -10.3798 -15.6729 -15.8294 20.4381 -9.20086 19.573 12.3377 TIMING: 63500 CPU: 543.072, 0.00844239/step Wall: 543.072, 0.00844239/step, 0.0855965 hours remaining, 3796.148438 MB of memory in use. ENERGY: 63500 1854.8334 10366.8402 6943.2788 76.5078 -67950.1151 -714.7420 0.0000 0.0000 21879.1831 -27544.2139 309.2379 -49423.3970 -27406.2060 310.2032 256.0212 262.9350 308589.7331 -2.5978 -3.6144 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 -492.779 261.3 -232.248 261.3 -468.226 201.466 -232.248 201.466 -1021.12 GPRESSURE: 64000 -508.368 333.157 -176.367 142.152 -460.209 175.964 -211.019 375.433 -990.952 PRESSAVG: 64000 1.22988 6.27547 -18.0097 6.27547 1.82744 38.3515 -18.0097 38.3515 -4.50896 GPRESSAVG: 64000 0.290291 6.7156 -17.1445 7.28636 1.37796 37.079 -19.9437 37.7421 -2.77483 TIMING: 64000 CPU: 547.304, 0.00846387/step Wall: 547.304, 0.00846387/step, 0.0846387 hours remaining, 3796.148438 MB of memory in use. ENERGY: 64000 1901.4332 10372.3064 6927.5022 76.9133 -68052.9450 -747.4516 0.0000 0.0000 22003.7622 -27518.4793 310.9987 -49522.2415 -27419.5180 309.4797 -660.7070 -653.1761 309905.8018 -0.4839 -0.3689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 549.903 LDB: ============== END OF LOAD BALANCING =============== 549.903 LDB: =============== DONE WITH MIGRATION ================ 549.904 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 550.245 LDB: Largest compute 3210 load 0.039666 is 13.2% of average load 0.299831 LDB: Average compute 0.010283 is 3.4% of average load 0.299831 LDB: TIME 550.248 LOAD: AVG 0.299831 MAX 0.326024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.15 MB LDB: TIME 550.25 LOAD: AVG 0.299831 MAX 0.326024 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: TIME 550.253 LOAD: AVG 0.299831 MAX 0.316267 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: ============== END OF LOAD BALANCING =============== 550.256 LDB: =============== DONE WITH MIGRATION ================ 550.258 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 942.972 490.152 -25.8981 490.152 824.085 -256.304 -25.8981 -256.304 1458.47 GPRESSURE: 64500 756.598 599.96 44.4081 259.736 882.253 -150.266 -304.45 -362.036 1556.01 PRESSAVG: 64500 5.16015 47.5225 -5.88803 47.5225 2.63642 -24.0908 -5.88803 -24.0908 -4.2558 GPRESSAVG: 64500 3.78765 46.648 -7.56507 46.8187 2.50864 -25.5252 -5.34448 -23.6235 -2.40703 TIMING: 64500 CPU: 551.545, 0.00848202/step Wall: 551.545, 0.00848201/step, 0.0836421 hours remaining, 3796.148438 MB of memory in use. ENERGY: 64500 1872.8600 10440.1621 6908.3275 79.9947 -67933.5956 -632.7607 0.0000 0.0000 21844.7426 -27420.2695 308.7511 -49265.0121 -27335.4873 310.1405 1075.1756 1064.9552 308232.0246 1.1803 1.2964 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 1088.48 69.8543 -66.1242 69.8543 540.028 400.602 -66.1242 400.602 607.172 GPRESSURE: 65000 1022.74 28.9422 5.35074 30.5932 501.257 378.17 -31.4691 406.215 723.37 PRESSAVG: 65000 3.23236 59.1843 -25.7008 59.1843 4.41572 -18.6841 -25.7008 -18.6841 5.96162 GPRESSAVG: 65000 3.43754 61.8183 -25.2075 59.7458 4.67686 -19.5103 -23.2912 -19.0609 5.99032 TIMING: 65000 CPU: 555.769, 0.00844764/step Wall: 555.769, 0.00844764/step, 0.0821298 hours remaining, 3796.148438 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 1838.3495 10224.0361 6837.1687 67.9155 -67652.1625 -683.0951 0.0000 0.0000 21672.3662 -27695.4216 306.3148 -49367.7878 -27592.4359 309.4222 745.2262 749.1232 309302.7228 4.5366 4.7016 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 -279.553 328.358 189.36 328.358 -332.828 -438.387 189.36 -438.387 -271.993 GPRESSURE: 65500 -213.104 169.759 239.186 326.321 -429.28 -408.329 289.169 -308.319 -215.78 PRESSAVG: 65500 -25.0773 38.0712 25.0752 38.0712 -3.45291 -26.9637 25.0752 -26.9637 -13.0533 GPRESSAVG: 65500 -24.2471 37.0283 25.128 36.937 -5.04208 -27.3037 25.1012 -26.0477 -13.33 TIMING: 65500 CPU: 560.009, 0.00848078/step Wall: 560.009, 0.00848078/step, 0.0812741 hours remaining, 3796.148438 MB of memory in use. ENERGY: 65500 1873.2032 10229.2921 6881.6622 82.1377 -67577.8749 -985.7167 0.0000 0.0000 21881.6468 -27615.6497 309.2727 -49497.2965 -27399.9359 308.4627 -294.7915 -286.0547 309778.9821 -13.8612 -14.2064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 563.468 LDB: ============== END OF LOAD BALANCING =============== 563.468 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 563.47 LDB: ============= START OF LOAD BALANCING ============== 563.805 LDB: Largest compute 1334 load 0.038652 is 12.9% of average load 0.299110 LDB: Average compute 0.010270 is 3.4% of average load 0.299110 LDB: TIME 563.808 LOAD: AVG 0.29911 MAX 0.326828 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.15 MB LDB: TIME 563.81 LOAD: AVG 0.29911 MAX 0.326828 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: TIME 563.815 LOAD: AVG 0.29911 MAX 0.315439 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: ============== END OF LOAD BALANCING =============== 563.818 LDB: =============== DONE WITH MIGRATION ================ 563.82 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 -72.7223 -64.0495 -192.017 -64.0495 -539.505 81.4569 -192.017 81.4569 351.142 GPRESSURE: 66000 -272.768 -27.5393 -79.9591 -117.027 -352.159 70.3547 -11.4469 -47.2438 382.088 PRESSAVG: 66000 2.17552 2.4986 36.6411 2.4986 18.6241 -35.5372 36.6411 -35.5372 -21.5617 GPRESSAVG: 66000 1.73997 0.407709 36.6434 0.859256 18.7193 -35.5569 37.8034 -33.5292 -21.1521 TIMING: 66000 CPU: 564.257, 0.00849519/step Wall: 564.257, 0.00849519/step, 0.0802324 hours remaining, 3796.148438 MB of memory in use. ENERGY: 66000 1821.6240 10260.0140 6879.7116 82.7117 -67833.7065 -624.5427 0.0000 0.0000 21937.2089 -27476.9789 310.0580 -49414.1878 -27351.3795 308.9577 -87.0287 -80.9462 309927.5195 -0.2540 -0.2309 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 327.443 -359.815 74.4694 -359.815 -44.6533 102.462 74.4694 102.462 225.838 GPRESSURE: 66500 242.756 -400.417 179.64 -281.748 137.744 122.195 90.7099 -49.1376 293.17 PRESSAVG: 66500 -3.76315 32.118 3.11576 32.118 -20.5849 -27.9154 3.11576 -27.9154 -2.89923 GPRESSAVG: 66500 -3.93033 30.9878 3.75553 31.6717 -18.1631 -28.0292 1.84877 -28.9038 -4.52795 TIMING: 66500 CPU: 568.485, 0.00845644/step Wall: 568.485, 0.00845645/step, 0.0786919 hours remaining, 3796.148438 MB of memory in use. ENERGY: 66500 1842.9443 10222.1765 6868.6041 70.8272 -67533.0769 -727.6956 0.0000 0.0000 22138.0083 -27118.2121 312.8961 -49256.2204 -26890.2146 309.6970 169.5428 224.5567 309099.8742 -9.0824 -8.8738 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 205.14 -299.441 -137.618 -299.441 501.334 -313.917 -137.618 -313.917 35.8149 GPRESSURE: 67000 274.782 -102.245 -64.3979 -212.859 400.582 -240.662 -42.336 -439.544 55.262 PRESSAVG: 67000 -8.89166 10.0374 16.0532 10.0374 6.76174 -18.5475 16.0532 -18.5475 0.0534117 GPRESSAVG: 67000 -10.5972 12.2565 16.1057 11.7618 4.01256 -18.6459 16.5961 -18.7011 1.10912 TIMING: 67000 CPU: 572.754, 0.00853702/step Wall: 572.754, 0.00853702/step, 0.078256 hours remaining, 3796.148438 MB of memory in use. ENERGY: 67000 1840.8101 10322.5812 6898.8236 74.3373 -67648.9572 -758.2708 0.0000 0.0000 21849.5750 -27421.1008 308.8194 -49270.6757 -27316.7343 310.9393 247.4296 243.5419 310235.7563 -0.6922 -1.8252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 577.095 LDB: ============== END OF LOAD BALANCING =============== 577.095 LDB: =============== DONE WITH MIGRATION ================ 577.096 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 577.438 LDB: Largest compute 3123 load 0.039764 is 13.4% of average load 0.297807 LDB: Average compute 0.010212 is 3.4% of average load 0.297807 LDB: TIME 577.441 LOAD: AVG 0.297807 MAX 0.324128 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.15 MB LDB: TIME 577.443 LOAD: AVG 0.297807 MAX 0.324128 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: TIME 577.448 LOAD: AVG 0.297807 MAX 0.314149 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: ============== END OF LOAD BALANCING =============== 577.451 LDB: =============== DONE WITH MIGRATION ================ 577.453 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 -453.373 56.8079 81.0095 56.8079 -90.8918 209.306 81.0095 209.306 224.751 GPRESSURE: 67500 -340.408 -60.2161 66.8208 60.4701 -88.4159 107.048 21.3287 320.28 168.06 PRESSAVG: 67500 -0.961619 42.7873 13.5765 42.7873 -12.8571 -31.2284 13.5765 -31.2284 5.67636 GPRESSAVG: 67500 -2.00799 43.4563 14.632 45.4125 -12.2998 -29.4014 12.7724 -31.9406 6.3673 TIMING: 67500 CPU: 577.059, 0.00861103/step Wall: 577.059, 0.00861103/step, 0.0777384 hours remaining, 3796.148438 MB of memory in use. ENERGY: 67500 1918.7830 10356.6364 6871.9204 92.2680 -67881.8512 -672.5965 0.0000 0.0000 21991.2976 -27323.5422 310.8225 -49314.8398 -27150.9838 309.8997 -106.5048 -86.9213 310090.5109 -2.7141 -2.6468 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 362.256 -548.785 365.628 -548.785 116.061 116.639 365.628 116.639 474.899 GPRESSURE: 68000 361.758 -631.497 208.018 -447.516 274.614 266.013 300.502 -49.6982 315.36 PRESSAVG: 68000 -4.09743 7.04503 50.4594 7.04503 2.12093 25.8672 50.4594 25.8672 -9.04119 GPRESSAVG: 68000 -5.06027 11.6733 51.1825 8.59391 0.443163 26.6427 50.7121 25.6603 -8.85912 TIMING: 68000 CPU: 581.328, 0.00853778/step Wall: 581.328, 0.00853778/step, 0.0758914 hours remaining, 3796.148438 MB of memory in use. ENERGY: 68000 1812.3833 10402.4333 6852.5706 98.7224 -67956.8866 -582.2288 0.0000 0.0000 21975.3694 -27397.6364 310.5974 -49373.0058 -27201.5562 310.4141 317.7387 317.2439 308829.6223 -3.6726 -4.4921 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 -356.048 -343.078 -128.154 -343.078 -97.1053 162.626 -128.154 162.626 -175.068 GPRESSURE: 68500 -352.179 -334.741 -148.036 -163.679 -101.63 26.3744 -192.11 102.296 -125.909 PRESSAVG: 68500 9.72548 -14.9965 -49.7258 -14.9965 11.7396 39.6968 -49.7258 39.6968 -0.853257 GPRESSAVG: 68500 10.8608 -13.8958 -51.649 -13.8151 10.59 39.7305 -46.9738 42.1082 -0.584255 TIMING: 68500 CPU: 585.577, 0.00849787/step Wall: 585.577, 0.00849787/step, 0.0743563 hours remaining, 3796.148438 MB of memory in use. ENERGY: 68500 1847.0288 10485.1768 6855.7643 87.8286 -67617.7869 -742.3121 0.0000 0.0000 21891.0366 -27193.2637 309.4054 -49084.3004 -27028.8954 310.0814 -209.4071 -193.2393 311535.3319 6.8706 6.9555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 590.717 LDB: ============== END OF LOAD BALANCING =============== 590.717 LDB: =============== DONE WITH MIGRATION ================ 590.719 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 591.058 LDB: Largest compute 134 load 0.040234 is 13.5% of average load 0.298520 LDB: Average compute 0.010239 is 3.4% of average load 0.298520 LDB: TIME 591.061 LOAD: AVG 0.29852 MAX 0.323405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.15 MB LDB: TIME 591.063 LOAD: AVG 0.29852 MAX 0.323405 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: TIME 591.067 LOAD: AVG 0.29852 MAX 0.314882 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3796.15 MB LDB: ============== END OF LOAD BALANCING =============== 591.069 LDB: =============== DONE WITH MIGRATION ================ 591.072 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 69000 WRITING COORDINATES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 69000 TO 310 KELVIN. PRESSURE: 69000 302.323 162.557 -93.5224 162.557 337.892 -276.008 -93.5224 -276.008 747.095 GPRESSURE: 69000 294.479 203.224 -50.9971 165.398 542.264 -216.363 -9.86341 -359.633 585.73 PRESSAVG: 69000 -5.30263 -33.8968 -16.5403 -33.8968 -2.31805 40.3457 -16.5403 40.3457 -4.23783 GPRESSAVG: 69000 -7.24937 -31.4382 -15.7136 -35.5834 -2.36843 38.6163 -15.8912 42.8576 -5.6864 TIMING: 69000 CPU: 589.835, 0.00851675/step Wall: 589.835, 0.00851675/step, 0.0733387 hours remaining, 3796.148438 MB of memory in use. ENERGY: 69000 1875.3216 10320.0550 6871.3396 77.3754 -67661.8865 -677.6996 0.0000 0.0000 21987.3926 -27208.1020 310.7673 -49195.4945 -27025.3324 310.2909 462.4368 474.1575 310275.6123 -3.9528 -5.1014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING VELOCITIES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 69500 TO 310 KELVIN. PRESSURE: 69500 -515.021 -257.592 -218.321 -257.592 -357.023 342.641 -218.321 342.641 -458.763 GPRESSURE: 69500 -548.319 -289.1 -251.526 -211.8 -407.595 258.129 -405.624 242.668 -316.277 PRESSAVG: 69500 3.69351 -16.243 -57.8519 -16.243 7.03634 -14.0901 -57.8519 -14.0901 -5.94992 GPRESSAVG: 69500 3.75999 -16.4576 -57.0804 -14.2182 7.33549 -14.0168 -61.5227 -13.8396 -4.24289 TIMING: 69500 CPU: 594.085, 0.00850005/step Wall: 594.085, 0.00850004/step, 0.0720143 hours remaining, 3796.148438 MB of memory in use. ENERGY: 69500 1894.8400 10226.4266 6855.4126 76.0785 -67734.5852 -742.1649 0.0000 0.0000 22088.7197 -27335.2726 312.1995 -49423.9922 -27015.1545 310.1585 -443.6025 -424.0636 310809.5806 1.5933 2.2842 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 -244.39 32.6984 64.5837 32.6984 -356.844 0.930427 64.5837 0.930427 1685.71 GPRESSURE: 70000 -201.694 123.421 -44.3466 -35.5794 -171.719 -57.972 59.3098 133.225 1481.78 PRESSAVG: 70000 6.08632 -8.55996 -21.5223 -8.55996 -1.7822 112.917 -21.5223 112.917 -13.4722 GPRESSAVG: 70000 6.73783 -6.97062 -22.2175 -10.3324 -1.59197 112.515 -19.2099 112.57 -12.732 TIMING: 70000 CPU: 598.317, 0.00846384/step Wall: 598.317, 0.00846385/step, 0.0705321 hours remaining, 3802.148438 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 1883.9993 10308.2102 6860.4071 84.2086 -67533.6177 -793.4529 0.0000 0.0000 21984.3928 -27205.8526 310.7249 -49190.2454 -27041.9017 310.2092 361.4927 369.4556 310438.9693 -3.0560 -2.5287 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 -545.925 222.611 248.6 222.611 -188.471 473.957 248.6 473.957 -871.595 GPRESSURE: 70500 -497.562 150.431 271.528 337.047 -163.455 431.47 244.606 196.335 -831.645 PRESSAVG: 70500 6.7711 46.432 3.1922 46.432 6.15325 55.1198 3.1922 55.1198 1.84427 GPRESSAVG: 70500 7.7822 43.4536 2.61888 46.9543 5.02471 54.7526 4.42192 52.2379 2.19252 TIMING: 70500 CPU: 602.538, 0.00844134/step Wall: 602.538, 0.00844134/step, 0.0691721 hours remaining, 3802.148438 MB of memory in use. ENERGY: 70500 1899.2382 10303.0164 6896.0728 84.5680 -67417.5362 -894.0823 0.0000 0.0000 21997.3656 -27131.3575 310.9083 -49128.7231 -26989.1380 311.2766 -535.3304 -497.5541 312020.9076 4.9229 4.9998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 604.292 LDB: ============== END OF LOAD BALANCING =============== 604.292 LDB: =============== DONE WITH MIGRATION ================ 604.293 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 604.629 LDB: Largest compute 134 load 0.039832 is 13.4% of average load 0.297631 LDB: Average compute 0.010191 is 3.4% of average load 0.297631 LDB: TIME 604.632 LOAD: AVG 0.297631 MAX 0.328799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.15 MB LDB: TIME 604.634 LOAD: AVG 0.297631 MAX 0.328799 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3802.15 MB LDB: TIME 604.637 LOAD: AVG 0.297631 MAX 0.313931 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3802.15 MB LDB: ============== END OF LOAD BALANCING =============== 604.64 LDB: =============== DONE WITH MIGRATION ================ 604.642 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 457.044 -181.237 -30.4914 -181.237 -132.839 -10.2716 -30.4914 -10.2716 94.9182 GPRESSURE: 71000 420.463 -105.353 39.4548 -51.4365 -74.4969 25.8238 -30.662 -122.98 83.1469 PRESSAVG: 71000 0.430343 -67.2939 60.2858 -67.2939 -3.87672 32.2547 60.2858 32.2547 10.8723 GPRESSAVG: 71000 -0.424145 -66.7808 60.2035 -67.2542 -1.90603 33.8778 60.0555 34.1511 11.5889 TIMING: 71000 CPU: 606.779, 0.00848279/step Wall: 606.779, 0.00848279/step, 0.0683336 hours remaining, 3802.148438 MB of memory in use. ENERGY: 71000 1861.1978 10283.0299 6842.6728 93.9222 -67579.6992 -689.9018 0.0000 0.0000 22105.2093 -27083.5691 312.4325 -49188.7784 -26831.1599 310.5311 139.7075 143.0377 310047.9585 2.4753 3.0863 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 586.888 406.469 -151.576 406.469 -273.729 -54.3412 -151.576 -54.3412 29.0438 GPRESSURE: 71500 460.28 235.921 -217.794 263.56 -175.474 -82.3201 -43.9166 -47.934 37.4673 PRESSAVG: 71500 0.600389 -9.74346 5.18464 -9.74346 -1.18947 12.469 5.18464 12.469 -2.87746 GPRESSAVG: 71500 -0.265348 -8.89638 4.59212 -9.10686 -2.63242 12.4544 8.11111 11.8066 -0.664724 TIMING: 71500 CPU: 611.02, 0.00848219/step Wall: 611.02, 0.00848219/step, 0.0671507 hours remaining, 3802.148438 MB of memory in use. ENERGY: 71500 1897.4301 10474.2057 6883.8146 75.6401 -67696.6402 -748.3256 0.0000 0.0000 21914.1167 -27199.7586 309.7316 -49113.8753 -27089.0629 312.3905 114.0676 107.4243 311268.5966 -1.1555 -1.1875 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 -315.423 -100.366 28.3046 -100.366 314.208 -42.8556 28.3046 -42.8556 400.373 GPRESSURE: 72000 -135.037 -144.649 10.9774 -179.386 149.937 -44.5583 -151.935 76.4603 514.865 PRESSAVG: 72000 5.0446 -51.8346 -50.3286 -51.8346 -11.1299 3.65593 -50.3286 3.65593 1.76244 GPRESSAVG: 72000 4.52635 -50.752 -49.8952 -51.3064 -11.7554 5.13405 -49.4405 5.94737 0.599861 TIMING: 72000 CPU: 615.271, 0.00850118/step Wall: 615.271, 0.00850118/step, 0.0661203 hours remaining, 3802.148438 MB of memory in use. ENERGY: 72000 1833.2574 10393.6786 6808.1811 91.8119 -67649.7420 -712.2056 0.0000 0.0000 21777.4798 -27457.5388 307.8004 -49235.0186 -27361.7290 310.5542 133.0526 176.5884 311247.5326 -1.4409 -2.2097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 617.868 LDB: ============== END OF LOAD BALANCING =============== 617.868 LDB: =============== DONE WITH MIGRATION ================ 617.869 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 618.208 LDB: Largest compute 134 load 0.040269 is 13.5% of average load 0.297918 LDB: Average compute 0.010231 is 3.4% of average load 0.297918 LDB: TIME 618.212 LOAD: AVG 0.297918 MAX 0.323835 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.15 MB LDB: TIME 618.213 LOAD: AVG 0.297918 MAX 0.323835 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3802.15 MB LDB: TIME 618.22 LOAD: AVG 0.297918 MAX 0.314152 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3802.15 MB LDB: ============== END OF LOAD BALANCING =============== 618.222 LDB: =============== DONE WITH MIGRATION ================ 618.224 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 189.268 74.6457 -209.739 74.6457 259.39 205.149 -209.739 205.149 248.323 GPRESSURE: 72500 256.636 91.8715 -285.384 31.8249 263.662 -3.1764 -43.3136 185.907 240.661 PRESSAVG: 72500 -6.36976 -5.02612 -3.20649 -5.02612 -11.8898 -30.4442 -3.20649 -30.4442 -3.74041 GPRESSAVG: 72500 -7.29538 -5.47287 -2.32449 -4.74155 -14.6367 -33.2244 -3.58291 -26.5827 -2.44507 TIMING: 72500 CPU: 619.51, 0.00847754/step Wall: 619.51, 0.00847754/step, 0.064759 hours remaining, 3802.148438 MB of memory in use. ENERGY: 72500 1882.4110 10447.1539 6878.9266 80.2506 -67759.4146 -570.6543 0.0000 0.0000 21584.6091 -27456.7177 305.0744 -49041.3267 -27402.3370 310.1037 232.3272 253.6531 311214.7972 -7.3333 -8.1257 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 94.6862 36.7069 165.989 36.7069 529.641 47.1554 165.989 47.1554 -416.302 GPRESSURE: 73000 216.976 48.3165 29.1766 -183.931 417.826 11.0615 -9.51323 63.1571 -325.601 PRESSAVG: 73000 15.4602 60.2589 19.5242 60.2589 -12.822 76.4337 19.5242 76.4337 -0.466057 GPRESSAVG: 73000 14.8004 60.0232 18.0975 61.8194 -13.2847 75.3108 18.8976 77.9447 0.543313 TIMING: 73000 CPU: 623.731, 0.00844304/step Wall: 623.731, 0.00844304/step, 0.0633228 hours remaining, 3802.148438 MB of memory in use. ENERGY: 73000 1885.6147 10462.6357 6880.0066 80.7902 -67936.5094 -651.2646 0.0000 0.0000 22129.8369 -27148.8899 312.7806 -49278.7268 -26809.7564 309.5122 69.3416 103.0672 309299.0260 0.7240 0.6863 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 17.4409 158.629 -146.607 158.629 -44.049 -78.1105 -146.607 -78.1105 -672.319 GPRESSURE: 73500 -22.8726 126.061 -277.762 154.661 -90.4417 -115.746 -37.6539 -42.8362 -537.652 PRESSAVG: 73500 -0.85847 -29.8206 -2.64714 -29.8206 -10.3083 37.8102 -2.64714 37.8102 -16.4552 GPRESSAVG: 73500 -1.53652 -27.8267 -3.84937 -30.621 -9.04641 38.0127 -1.49851 41.0779 -17.0082 TIMING: 73500 CPU: 627.979, 0.00849622/step Wall: 627.979, 0.00849622/step, 0.0625416 hours remaining, 3802.148438 MB of memory in use. ENERGY: 73500 1861.2144 10397.6531 6895.9941 79.0084 -67574.6097 -898.9552 0.0000 0.0000 21938.9143 -27300.7807 310.0821 -49239.6950 -27169.2858 311.3501 -232.9757 -216.9886 310370.7344 -9.2073 -9.1971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 631.434 LDB: ============== END OF LOAD BALANCING =============== 631.434 LDB: =============== DONE WITH MIGRATION ================ 631.435 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 631.777 LDB: Largest compute 2956 load 0.042927 is 14.4% of average load 0.298461 LDB: Average compute 0.010239 is 3.4% of average load 0.298461 LDB: TIME 631.78 LOAD: AVG 0.298461 MAX 0.327145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.15 MB LDB: TIME 631.782 LOAD: AVG 0.298461 MAX 0.327145 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3802.15 MB LDB: TIME 631.787 LOAD: AVG 0.298461 MAX 0.314456 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3802.15 MB LDB: ============== END OF LOAD BALANCING =============== 631.79 LDB: =============== DONE WITH MIGRATION ================ 631.792 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 72.4518 158.717 -236.897 158.717 -237.141 -75.9078 -236.897 -75.9078 276.41 GPRESSURE: 74000 225.195 259.542 -378.32 -44.8208 -226.328 36.5965 -393.156 -83.8625 291.842 PRESSAVG: 74000 -5.079 15.3281 38.9171 15.3281 -4.95353 -5.24711 38.9171 -5.24711 -8.77968 GPRESSAVG: 74000 -5.42507 14.6543 41.4937 14.4708 -6.57367 -6.1365 37.0683 -5.10625 -9.4046 TIMING: 74000 CPU: 632.233, 0.00850679/step Wall: 632.233, 0.00850679/step, 0.0614379 hours remaining, 3802.148438 MB of memory in use. ENERGY: 74000 1944.1440 10400.5789 6856.2004 81.2103 -67657.2887 -660.4671 0.0000 0.0000 21863.5605 -27172.0617 309.0171 -49035.6222 -26944.4849 310.6749 37.2402 96.9030 310974.5610 -6.2707 -7.1344 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 578.952 476.773 -341.3 476.773 -97.5013 563.691 -341.3 563.691 -554.626 GPRESSURE: 74500 353.786 502.033 -298.075 380.888 131.829 500.61 -328.099 431.617 -531.278 PRESSAVG: 74500 -11.5865 -29.3291 -47.1178 -29.3291 -12.8687 30.8613 -47.1178 30.8613 -3.7938 GPRESSAVG: 74500 -11.4535 -27.4628 -44.7548 -28.566 -10.6303 28.4909 -48.0298 31.4955 -6.28374 TIMING: 74500 CPU: 636.43, 0.00839409/step Wall: 636.43, 0.00839409/step, 0.0594581 hours remaining, 3802.148438 MB of memory in use. ENERGY: 74500 1894.6056 10645.0630 6875.2055 82.4613 -67563.0683 -651.3471 0.0000 0.0000 21920.9620 -26796.1180 309.8284 -48717.0800 -26635.5166 312.7941 -24.3917 -15.2212 311295.7940 -9.4163 -9.4559 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 -686.191 115.811 -81.335 115.811 -489.339 253.738 -81.335 253.738 -769.097 GPRESSURE: 75000 -507.073 194.173 -136.195 73.8926 -459.792 91.3845 108.906 88.5396 -960.192 PRESSAVG: 75000 0.305957 -42.4786 -31.5747 -42.4786 4.52639 20.5765 -31.5747 20.5765 -6.29782 GPRESSAVG: 75000 3.1539 -42.694 -33.0733 -41.1003 4.42902 18.5448 -32.9818 19.4381 -5.37562 TIMING: 75000 CPU: 640.66, 0.0084595/step Wall: 640.66, 0.00845951/step, 0.0587466 hours remaining, 3802.148438 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 1896.0437 10477.6694 6871.8085 92.4643 -67581.3216 -782.7809 0.0000 0.0000 21734.0679 -27292.0487 307.1868 -49026.1166 -27216.9287 312.0660 -648.2092 -642.3524 311784.9954 -0.4885 0.7358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 644.948 LDB: ============== END OF LOAD BALANCING =============== 644.948 LDB: =============== DONE WITH MIGRATION ================ 644.949 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 645.288 LDB: Largest compute 134 load 0.041588 is 14.0% of average load 0.298022 LDB: Average compute 0.010230 is 3.4% of average load 0.298022 LDB: TIME 645.291 LOAD: AVG 0.298022 MAX 0.327483 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.15 MB LDB: TIME 645.293 LOAD: AVG 0.298022 MAX 0.327483 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3802.15 MB LDB: TIME 645.297 LOAD: AVG 0.298022 MAX 0.314349 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3802.15 MB LDB: ============== END OF LOAD BALANCING =============== 645.3 LDB: =============== DONE WITH MIGRATION ================ 645.302 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 543.142 157.253 124.685 157.253 791.426 -27.6347 124.685 -27.6347 632.248 GPRESSURE: 75500 622.526 125.401 79.6102 200.294 788.539 51.0768 -68.2587 -126.19 612.844 PRESSAVG: 75500 -3.13383 -28.2813 55.6196 -28.2813 1.50562 -63.4236 55.6196 -63.4236 4.45126 GPRESSAVG: 75500 -3.77183 -28.758 56.2946 -29.6023 2.00252 -63.7907 54.3634 -63.6464 4.27831 TIMING: 75500 CPU: 644.906, 0.00849291/step Wall: 644.906, 0.00849291/step, 0.057799 hours remaining, 3802.148438 MB of memory in use. ENERGY: 75500 1812.5404 10450.8561 6886.8999 84.2972 -67848.7045 -576.3437 0.0000 0.0000 21803.6413 -27386.8132 308.1702 -49190.4546 -27279.7255 310.4964 655.6052 674.6363 309573.9660 0.9410 0.8363 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 656.707 258.457 -133.181 258.457 638.672 400.617 -133.181 400.617 639.338 GPRESSURE: 76000 792.999 130.274 -303.336 169.494 693.922 236.305 -279.512 388.41 495.885 PRESSAVG: 76000 -15.7826 -7.11491 25.4934 -7.11491 9.01514 1.89164 25.4934 1.89164 6.45296 GPRESSAVG: 76000 -16.0683 -4.1376 25.7535 -10.1699 8.85498 1.32016 24.1161 3.18676 5.6284 TIMING: 76000 CPU: 649.12, 0.00842843/step Wall: 649.12, 0.00842843/step, 0.0561895 hours remaining, 3802.148438 MB of memory in use. ENERGY: 76000 1826.4083 10381.7565 6892.1200 78.2909 -67795.2795 -667.0213 0.0000 0.0000 21861.3484 -27422.3766 308.9858 -49283.7250 -27367.4172 310.4286 644.9057 660.9354 309624.7677 -0.1048 -0.5283 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 -95.7312 76.334 -41.7276 76.334 209.131 -80.1717 -41.7276 -80.1717 -345.616 GPRESSURE: 76500 -144.512 22.3279 105.893 23.2644 242.673 -151.305 -71.8803 -282.002 -229.248 PRESSAVG: 76500 10.1956 7.27297 13.3131 7.27297 -4.57536 -36.9915 13.3131 -36.9915 17.616 GPRESSAVG: 76500 7.81637 8.33947 12.4454 4.72609 -2.96447 -35.1387 14.1971 -36.4061 17.7626 TIMING: 76500 CPU: 653.336, 0.00843109/step Wall: 653.336, 0.00843109/step, 0.0550363 hours remaining, 3802.148438 MB of memory in use. ENERGY: 76500 1893.1259 10355.3682 6850.2390 90.6505 -67897.0757 -674.2625 0.0000 0.0000 21941.5610 -27440.3936 310.1195 -49381.9546 -27185.1609 309.1988 -77.4054 -43.6956 309959.9039 7.7454 7.5382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 658.451 LDB: ============== END OF LOAD BALANCING =============== 658.451 LDB: =============== DONE WITH MIGRATION ================ 658.452 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 658.789 LDB: Largest compute 139 load 0.043212 is 14.5% of average load 0.298226 LDB: Average compute 0.010238 is 3.4% of average load 0.298226 LDB: TIME 658.792 LOAD: AVG 0.298226 MAX 0.324722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.15 MB LDB: TIME 658.794 LOAD: AVG 0.298226 MAX 0.324722 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3802.15 MB LDB: TIME 658.798 LOAD: AVG 0.298226 MAX 0.314352 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3802.15 MB LDB: ============== END OF LOAD BALANCING =============== 658.8 LDB: =============== DONE WITH MIGRATION ================ 658.802 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 77000 TO 310 KELVIN. PRESSURE: 77000 -426.153 -128.117 -1.9591 -128.117 -152.923 -110.252 -1.9591 -110.252 -43.7042 GPRESSURE: 77000 -324.34 -82.6067 43.1094 -196.241 -269.044 -164.327 -35.4786 -356.838 -70.7583 PRESSAVG: 77000 -7.63836 -0.188281 0.341893 -0.188281 2.82312 -3.14615 0.341893 -3.14615 7.27503 GPRESSAVG: 77000 -9.28192 1.08745 -1.70097 -2.99893 4.66563 -0.501296 0.407663 -3.08784 5.66238 TIMING: 77000 CPU: 657.56, 0.00844864/step Wall: 657.56, 0.00844864/step, 0.0539774 hours remaining, 3802.148438 MB of memory in use. ENERGY: 77000 1852.7656 10431.3924 6859.8634 96.4677 -67814.6903 -838.1238 0.0000 0.0000 21908.8641 -27503.4608 309.6574 -49412.3249 -27358.4585 310.4874 -207.5935 -221.3808 309978.3124 0.8199 0.3487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 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 WRITING COORDINATES TO DCD FILE AT STEP 77500 WRITING COORDINATES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 77500 TO 310 KELVIN. PRESSURE: 77500 348.215 -133.905 152.233 -133.905 782.637 -36.6108 152.233 -36.6108 436.951 GPRESSURE: 77500 492.69 -228.536 92.4219 52.8983 685.804 -14.9539 225.092 47.7786 407.292 PRESSAVG: 77500 9.51029 0.897992 -21.4834 0.897992 9.24621 56.5336 -21.4834 56.5336 8.46329 GPRESSAVG: 77500 9.69292 0.181455 -20.8833 1.20787 6.59631 54.9149 -22.392 57.4122 7.74189 TIMING: 77500 CPU: 661.808, 0.00849559/step Wall: 661.808, 0.00849559/step, 0.0530974 hours remaining, 3808.148438 MB of memory in use. ENERGY: 77500 1902.1011 10360.8666 6857.9353 84.9416 -67933.2355 -594.7025 0.0000 0.0000 22075.4755 -27246.6180 312.0123 -49322.0934 -27094.9358 309.9588 522.6008 528.5954 309143.8748 9.0733 8.0104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 WRITING COORDINATES TO DCD FILE AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78000 TO 310 KELVIN. PRESSURE: 78000 -51.2385 -471.831 139.899 -471.831 -214.102 -316.43 139.899 -316.43 382.9 GPRESSURE: 78000 -82.0633 -274.565 170.975 -270.685 -267.252 -36.7838 57.4616 -467.729 454.924 PRESSAVG: 78000 0.208092 -14.071 17.3455 -14.071 2.91251 6.1492 17.3455 6.1492 4.86514 GPRESSAVG: 78000 1.91037 -12.5773 17.8927 -14.3966 2.13388 5.64733 16.0271 6.53071 5.07939 TIMING: 78000 CPU: 666.066, 0.00851609/step Wall: 666.066, 0.00851609/step, 0.0520428 hours remaining, 3808.148438 MB of memory in use. ENERGY: 78000 1862.5929 10385.8596 6891.0149 76.5688 -67669.8698 -659.2270 0.0000 0.0000 21816.6628 -27296.3979 308.3542 -49113.0607 -27203.8557 310.4910 39.1865 35.2028 309134.2478 2.6619 3.0412 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 302.033 -34.311 7.56776 -34.311 15.298 -357.238 7.56776 -357.238 259.482 GPRESSURE: 78500 388.756 -69.2489 -165.965 78.5447 -50.1464 -299.783 82.9877 -237.861 308.517 PRESSAVG: 78500 -0.66699 -16.9807 88.5994 -16.9807 -16.2268 32.8141 88.5994 32.8141 -3.34626 GPRESSAVG: 78500 -1.04549 -17.7811 89.2046 -15.9034 -14.505 34.169 84.9989 33.0406 -1.105 TIMING: 78500 CPU: 670.366, 0.00859987/step Wall: 670.366, 0.00859987/step, 0.0513603 hours remaining, 3808.148438 MB of memory in use. ENERGY: 78500 1812.5747 10308.1302 6889.1752 98.2105 -67609.3049 -595.7456 0.0000 0.0000 21844.7073 -27252.2526 308.7506 -49096.9599 -27136.5816 311.2064 192.2708 215.7089 310344.7952 -6.7467 -5.5518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 672.123 LDB: ============== END OF LOAD BALANCING =============== 672.123 LDB: =============== DONE WITH MIGRATION ================ 672.124 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 672.469 LDB: Largest compute 2956 load 0.043039 is 14.4% of average load 0.298370 LDB: Average compute 0.010219 is 3.4% of average load 0.298370 LDB: TIME 672.473 LOAD: AVG 0.29837 MAX 0.331388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.15 MB LDB: TIME 672.475 LOAD: AVG 0.29837 MAX 0.331388 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: TIME 672.479 LOAD: AVG 0.29837 MAX 0.314744 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: ============== END OF LOAD BALANCING =============== 672.481 LDB: =============== DONE WITH MIGRATION ================ 672.484 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 -386.868 -204.705 86.2851 -204.705 278.795 -157.185 86.2851 -157.185 -399.852 GPRESSURE: 79000 -483.044 -227.497 -37.1794 -260.601 295.046 -193.9 188.487 -262 -296.088 PRESSAVG: 79000 13.5906 -39.9252 36.9472 -39.9252 -3.29282 2.31978 36.9472 2.31978 -15.1199 GPRESSAVG: 79000 10.48 -39.2426 37.6118 -39.7924 -2.52309 1.94152 37.2146 4.70862 -15.4013 TIMING: 79000 CPU: 674.621, 0.00851002/step Wall: 674.621, 0.00851002/step, 0.0496418 hours remaining, 3808.148438 MB of memory in use. ENERGY: 79000 1833.5504 10317.4424 6837.9033 76.6622 -67397.0866 -1010.5140 0.0000 0.0000 21929.9536 -27412.0888 309.9555 -49342.0424 -27279.5238 310.4464 -169.3080 -161.3619 310151.9410 -1.6074 -2.4815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE AT STEP 79500 WRITING COORDINATES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 79500 TO 310 KELVIN. PRESSURE: 79500 -168.094 -227.095 674.354 -227.095 826.119 -118.907 674.354 -118.907 8.52161 GPRESSURE: 79500 -133.325 -195.738 604.423 -271.442 732.94 42.1558 527.922 94.3836 122.752 PRESSAVG: 79500 0.624225 -50.2098 39.7818 -50.2098 11.5378 -41.4869 39.7818 -41.4869 10.8459 GPRESSAVG: 79500 -0.425819 -51.0789 40.3907 -49.8094 10.6789 -40.512 38.4234 -39.6575 11.1916 TIMING: 79500 CPU: 678.902, 0.00856171/step Wall: 678.902, 0.00856171/step, 0.0487542 hours remaining, 3808.148438 MB of memory in use. ENERGY: 79500 1866.9988 10366.1654 6841.4470 86.0255 -67609.3977 -667.8420 0.0000 0.0000 21852.2906 -27264.3124 308.8578 -49116.6030 -27107.6940 310.1443 222.1823 240.7889 310180.5877 7.6693 7.1482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 WRITING COORDINATES TO DCD FILE AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 80000 TO 310 KELVIN. PRESSURE: 80000 219.214 51.3122 297.235 51.3122 26.7762 -489.892 297.235 -489.892 918.627 GPRESSURE: 80000 198.884 46.3143 66.9773 155.021 49.0335 -523.558 79.37 -148.904 955.635 PRESSAVG: 80000 -3.15029 21.679 57.8879 21.679 -1.10588 6.16384 57.8879 6.16384 -24.6593 GPRESSAVG: 80000 -2.59748 22.1137 58.5889 24.5146 1.05544 8.37226 57.2831 4.80556 -24.6307 TIMING: 80000 CPU: 683.163, 0.00852206/step Wall: 683.163, 0.00852206/step, 0.0473448 hours remaining, 3808.148438 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 1845.3437 10275.5229 6979.0220 72.2351 -67657.1851 -857.2609 0.0000 0.0000 22024.0842 -27318.2381 311.2859 -49342.3223 -26990.9614 309.0694 388.2056 401.1844 310066.1787 -9.6385 -8.7243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 685.765 LDB: ============== END OF LOAD BALANCING =============== 685.765 LDB: =============== DONE WITH MIGRATION ================ 685.766 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 686.105 LDB: Largest compute 134 load 0.044395 is 14.9% of average load 0.298776 LDB: Average compute 0.010263 is 3.4% of average load 0.298776 LDB: TIME 686.108 LOAD: AVG 0.298776 MAX 0.324046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.15 MB LDB: TIME 686.111 LOAD: AVG 0.298776 MAX 0.324046 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: TIME 686.114 LOAD: AVG 0.298776 MAX 0.315137 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: ============== END OF LOAD BALANCING =============== 686.117 LDB: =============== DONE WITH MIGRATION ================ 686.119 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 -148.341 -155.52 -158.267 -155.52 -136.247 304.717 -158.267 304.717 573.346 GPRESSURE: 80500 -5.15783 -206.27 -48.296 -339.431 -67.7461 248.703 -282.972 331.408 393.345 PRESSAVG: 80500 1.02742 -41.4636 19.6838 -41.4636 -5.41421 -76.0416 19.6838 -76.0416 -2.23014 GPRESSAVG: 80500 3.56013 -41.6949 20.8101 -43.5156 -5.22947 -77.0947 19.6108 -75.8288 -1.37561 TIMING: 80500 CPU: 687.425, 0.00852545/step Wall: 687.425, 0.00852545/step, 0.0461795 hours remaining, 3808.148438 MB of memory in use. ENERGY: 80500 1934.0122 10255.1577 6881.9026 76.9850 -67717.7779 -634.1438 0.0000 0.0000 21885.1245 -27318.7397 309.3219 -49203.8641 -27124.6295 310.0445 96.2530 106.8137 310677.1687 -2.2056 -1.0150 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 674.958 -45.1131 -332.925 -45.1131 151.84 -159.019 -332.925 -159.019 498.3 GPRESSURE: 81000 681.685 -16.6838 -365.124 33.6582 143.438 -90.4452 -209.631 -106.452 484.693 PRESSAVG: 81000 14.2146 -9.82686 -65.1032 -9.82686 29.1475 -82.4052 -65.1032 -82.4052 5.12028 GPRESSAVG: 81000 12.5862 -9.81801 -64.8587 -6.57324 30.5809 -84.4101 -65.517 -82.2589 5.76126 TIMING: 81000 CPU: 691.651, 0.00845133/step Wall: 691.651, 0.00845133/step, 0.0446043 hours remaining, 3808.148438 MB of memory in use. ENERGY: 81000 1801.4887 10310.1007 6900.1708 84.2465 -67871.0887 -634.0942 0.0000 0.0000 21998.4624 -27410.7139 310.9238 -49409.1763 -27291.6496 309.9765 441.6992 436.6054 308958.1370 16.1608 16.3095 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 -22.8645 -240.316 86.5123 -240.316 390.45 306.923 86.5123 306.923 292.524 GPRESSURE: 81500 -15.1356 -203.756 130.422 -229.074 296.803 429.205 -21.3048 327.099 324.409 PRESSAVG: 81500 0.73557 -96.163 -44.8473 -96.163 8.77019 -52.4762 -44.8473 -52.4762 -12.9326 GPRESSAVG: 81500 -1.46734 -96.429 -44.7107 -94.151 7.83469 -54.2071 -41.9587 -51.3012 -14.7315 TIMING: 81500 CPU: 695.988, 0.00867429/step Wall: 695.988, 0.00867429/step, 0.0445762 hours remaining, 3808.148438 MB of memory in use. ENERGY: 81500 1862.0864 10457.2194 6923.1403 77.3859 -67664.2516 -767.6146 0.0000 0.0000 21690.4894 -27421.5448 306.5709 -49112.0342 -27406.7915 310.9266 220.0363 202.0254 310301.5880 -1.1423 -2.7880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 699.421 LDB: ============== END OF LOAD BALANCING =============== 699.421 LDB: =============== DONE WITH MIGRATION ================ 699.422 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 699.758 LDB: Largest compute 139 load 0.040044 is 13.4% of average load 0.298688 LDB: Average compute 0.010241 is 3.4% of average load 0.298688 LDB: TIME 699.761 LOAD: AVG 0.298688 MAX 0.321984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.15 MB LDB: TIME 699.763 LOAD: AVG 0.298688 MAX 0.321984 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: TIME 699.767 LOAD: AVG 0.298688 MAX 0.314734 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: ============== END OF LOAD BALANCING =============== 699.769 LDB: =============== DONE WITH MIGRATION ================ 699.771 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 408.259 -109.616 -164.601 -109.616 -505.284 -108.953 -164.601 -108.953 392.591 GPRESSURE: 82000 470.924 -144.274 -364.365 -12.889 -554.414 -175.506 -42.379 71.9222 345.758 PRESSAVG: 82000 8.88702 -45.5538 -37.9959 -45.5538 -12.062 17.3235 -37.9959 17.3235 11.0885 GPRESSAVG: 82000 8.69692 -46.7802 -36.8154 -45.8 -11.1035 16.2901 -38.2 19.2343 12.0491 TIMING: 82000 CPU: 700.221, 0.00846517/step Wall: 700.221, 0.00846517/step, 0.0423258 hours remaining, 3808.148438 MB of memory in use. ENERGY: 82000 1872.5548 10270.9528 6929.2676 94.1063 -67993.1402 -552.7434 0.0000 0.0000 22048.4949 -27330.5071 311.6309 -49379.0020 -27150.9006 310.5844 98.5219 87.4225 309716.6900 2.6379 3.2142 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 -463.766 -232.34 -206.828 -232.34 -21.1735 334.842 -206.828 334.842 640.32 GPRESSURE: 82500 -419.643 -130.178 -158.962 -421.364 48.0927 452.802 -250.414 346.63 619.206 PRESSAVG: 82500 -7.3814 -11.4828 -0.211226 -11.4828 2.23132 48.576 -0.211226 48.576 2.0093 GPRESSAVG: 82500 -6.66198 -13.7311 0.504865 -10.7783 1.84343 49.8447 -1.05507 48.3253 2.13233 TIMING: 82500 CPU: 704.453, 0.00846485/step Wall: 704.453, 0.00846486/step, 0.0411486 hours remaining, 3808.148438 MB of memory in use. ENERGY: 82500 1840.0048 10321.4155 6900.3752 77.0426 -67704.2006 -805.5413 0.0000 0.0000 21827.4785 -27543.4253 308.5071 -49370.9039 -27407.1482 310.0049 51.7936 82.5519 308990.0480 -1.0469 -0.8954 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 445.956 61.1502 -552.365 61.1502 570.964 -154.124 -552.365 -154.124 -201.751 GPRESSURE: 83000 390.457 24.0791 -515.569 -9.94099 587.347 52.1556 -532.009 -17.117 -143.252 PRESSAVG: 83000 -0.928578 -0.0436724 -82.5138 -0.0436724 14.7097 18.9945 -82.5138 18.9945 18.9416 GPRESSAVG: 83000 -2.63004 -0.836154 -83.1268 1.7588 14.3193 19.4846 -81.8183 17.8934 17.303 TIMING: 83000 CPU: 708.669, 0.00843104/step Wall: 708.669, 0.00843104/step, 0.0398132 hours remaining, 3808.148438 MB of memory in use. ENERGY: 83000 1815.8459 10428.7343 6890.2730 73.3651 -67894.6671 -692.3274 0.0000 0.0000 21939.2467 -27439.5295 310.0868 -49378.7762 -27165.7719 309.1977 271.7230 278.1842 308826.6722 10.9076 9.6641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 712.946 LDB: ============== END OF LOAD BALANCING =============== 712.946 LDB: =============== DONE WITH MIGRATION ================ 712.947 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 713.287 LDB: Largest compute 2956 load 0.042099 is 14.0% of average load 0.299764 LDB: Average compute 0.010279 is 3.4% of average load 0.299764 LDB: TIME 713.289 LOAD: AVG 0.299764 MAX 0.329061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.15 MB LDB: TIME 713.292 LOAD: AVG 0.299764 MAX 0.329061 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: TIME 713.293 LOAD: AVG 0.299764 MAX 0.316028 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: ============== END OF LOAD BALANCING =============== 713.296 LDB: =============== DONE WITH MIGRATION ================ 713.299 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 -146.054 -134.771 252.538 -134.771 45.0725 394.48 252.538 394.48 601.514 GPRESSURE: 83500 -175.774 -242.995 52.8164 -158.626 115.068 281.318 144.866 303.26 645.814 PRESSAVG: 83500 -11.2547 20.2977 -12.1235 20.2977 9.18448 71.1255 -12.1235 71.1255 -9.6763 GPRESSAVG: 83500 -9.83082 19.4414 -11.4106 18.7692 10.1529 70.2713 -14.1796 71.3341 -9.31712 TIMING: 83500 CPU: 712.905, 0.00847337/step Wall: 712.905, 0.00847337/step, 0.0388363 hours remaining, 3808.148438 MB of memory in use. ENERGY: 83500 1858.2130 10394.3958 6852.7055 85.7584 -68230.3063 -506.3132 0.0000 0.0000 22124.4599 -27421.0868 312.7046 -49545.5467 -27211.0607 309.8497 166.8442 195.0363 309025.8917 -3.9155 -2.9984 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 -57.1551 -13.2437 -213.564 -13.2437 48.8286 -135.62 -213.564 -135.62 -178.833 GPRESSURE: 84000 -28.1832 -30.6146 -129.934 51.0574 144.008 -201.144 -159.98 -50.7392 -197.413 PRESSAVG: 84000 -2.2981 -26.906 3.6571 -26.906 7.31322 29.5267 3.6571 29.5267 -3.87068 GPRESSAVG: 84000 -1.86839 -27.5914 5.46531 -26.3408 5.59028 28.8615 2.32593 30.7183 -2.03795 TIMING: 84000 CPU: 717.13, 0.00844906/step Wall: 717.13, 0.00844906/step, 0.0375514 hours remaining, 3808.148438 MB of memory in use. ENERGY: 84000 1854.1873 10272.1365 6905.3106 83.9009 -67771.2560 -737.2776 0.0000 0.0000 21780.9576 -27612.0407 307.8496 -49392.9983 -27450.3870 309.5418 -62.3864 -27.1959 310232.4632 0.3815 0.5613 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 1253.65 36.0414 -143.394 36.0414 169.327 -103.742 -143.394 -103.742 629.614 GPRESSURE: 84500 1173.65 -111.37 -252.369 -12.56 254.354 -129.898 -307.316 -191.27 765.627 PRESSAVG: 84500 5.16714 -15.5285 44.4797 -15.5285 23.4765 -40.71 44.4797 -40.71 4.47557 GPRESSAVG: 84500 7.39391 -13.7986 41.8105 -15.1378 24.1973 -39.7777 45.6945 -40.2234 3.92755 TIMING: 84500 CPU: 721.356, 0.00845161/step Wall: 721.356, 0.00845161/step, 0.0363889 hours remaining, 3808.148438 MB of memory in use. ENERGY: 84500 1824.3912 10180.6453 6916.1572 81.3891 -68181.9320 -461.1474 0.0000 0.0000 21970.5286 -27669.9679 310.5290 -49640.4965 -27454.0599 308.0132 684.1972 731.2105 308320.5292 11.0397 11.8396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 726.487 LDB: ============== END OF LOAD BALANCING =============== 726.487 LDB: =============== DONE WITH MIGRATION ================ 726.488 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 726.828 LDB: Largest compute 139 load 0.038775 is 13.0% of average load 0.298840 LDB: Average compute 0.010262 is 3.4% of average load 0.298840 LDB: TIME 726.832 LOAD: AVG 0.29884 MAX 0.331868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.15 MB LDB: TIME 726.833 LOAD: AVG 0.29884 MAX 0.331868 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: TIME 726.836 LOAD: AVG 0.29884 MAX 0.315205 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: ============== END OF LOAD BALANCING =============== 726.839 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 726.841 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 -213.456 -76.3023 -290.248 -76.3023 70.6758 -165.113 -290.248 -165.113 647.152 GPRESSURE: 85000 -200.137 -79.7391 3.55382 -160.392 241.681 -97.1887 -337.883 -150.372 523.489 PRESSAVG: 85000 -10.8772 -1.55758 36.1423 -1.55758 -16.8003 -27.9229 36.1423 -27.9229 8.41311 GPRESSAVG: 85000 -11.0038 2.13224 37.8503 -3.47374 -16.6367 -28.8507 35.81 -29.5756 7.734 TIMING: 85000 CPU: 725.609, 0.0085059/step Wall: 725.609, 0.0085059/step, 0.0354412 hours remaining, 3808.148438 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 1885.9814 10272.5154 6854.1461 85.9559 -67539.4966 -830.6181 0.0000 0.0000 21894.1746 -27377.3413 309.4498 -49271.5159 -27134.6808 308.4965 168.1240 188.3444 309674.7326 -6.4215 -6.6355 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 291.812 185.284 -466.614 185.284 8.45081 166.107 -466.614 166.107 -280.395 GPRESSURE: 85500 286.218 129.605 -557.198 148.833 -16.3065 118.079 -577.012 158.858 -180.875 PRESSAVG: 85500 -4.84426 -1.59872 42.516 -1.59872 -2.97817 -20.7966 42.516 -20.7966 -1.53439 GPRESSAVG: 85500 -1.88105 -2.04756 42.4547 -2.41654 -2.82114 -20.7073 42.8603 -23.3867 -2.75032 TIMING: 85500 CPU: 729.865, 0.00851271/step Wall: 729.865, 0.00851271/step, 0.0342873 hours remaining, 3808.148438 MB of memory in use. ENERGY: 85500 1862.9595 10430.3823 6911.2613 79.9921 -67895.4916 -514.4041 0.0000 0.0000 21830.8376 -27294.4628 308.5546 -49125.3004 -27105.9554 310.4178 6.6227 29.6790 310650.9419 -3.1189 -2.4842 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 -502.43 -36.3323 -233.387 -36.3323 87.78 -71.3822 -233.387 -71.3822 169.002 GPRESSURE: 86000 -600.061 45.5476 59.5415 64.7317 3.95189 -49.4489 -189.347 -120.132 355.758 PRESSAVG: 86000 -0.421387 -0.213571 -1.11509 -0.213571 13.1386 12.4983 -1.11509 12.4983 7.18055 GPRESSAVG: 86000 0.187063 0.0763297 1.20653 -1.53277 11.8404 14.3384 0.0257683 12.9599 6.66786 TIMING: 86000 CPU: 734.112, 0.00849433/step Wall: 734.112, 0.00849433/step, 0.0330335 hours remaining, 3808.148438 MB of memory in use. ENERGY: 86000 1812.2992 10359.4388 6925.6403 76.6553 -67881.3184 -723.1266 0.0000 0.0000 22182.6450 -27247.7664 313.5270 -49430.4114 -27000.7200 310.2307 -81.8827 -80.1173 310089.1946 6.6326 6.2318 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 -606.9 316.612 -404.684 316.612 222.358 -212.028 -404.684 -212.028 304.921 GPRESSURE: 86500 -424.34 90.3045 -440.574 46.1419 343.768 -3.47088 -523.487 -192.575 123.468 PRESSAVG: 86500 -5.39178 56.927 -31.4975 56.927 12.4931 15.2292 -31.4975 15.2292 -3.64424 GPRESSAVG: 86500 -5.06802 55.4638 -33.4915 55.069 13.6062 16.7959 -28.5003 16.0359 -2.86116 TIMING: 86500 CPU: 738.397, 0.00857033/step Wall: 738.397, 0.00857033/step, 0.0321387 hours remaining, 3808.148438 MB of memory in use. ENERGY: 86500 1891.1082 10333.3469 6875.5578 97.4530 -67666.5994 -791.7729 0.0000 0.0000 22002.8425 -27258.0639 310.9857 -49260.9064 -27062.5394 309.9887 -26.5406 14.2988 309721.0123 1.1524 1.8923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 740.154 LDB: ============== END OF LOAD BALANCING =============== 740.154 LDB: =============== DONE WITH MIGRATION ================ 740.155 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 740.496 LDB: Largest compute 119 load 0.039585 is 13.3% of average load 0.298701 LDB: Average compute 0.010241 is 3.4% of average load 0.298701 LDB: TIME 740.499 LOAD: AVG 0.298701 MAX 0.326089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.15 MB LDB: TIME 740.501 LOAD: AVG 0.298701 MAX 0.326089 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: TIME 740.505 LOAD: AVG 0.298701 MAX 0.315045 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: ============== END OF LOAD BALANCING =============== 740.508 LDB: =============== DONE WITH MIGRATION ================ 740.51 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 -494.001 44.3677 -33.3267 44.3677 264.91 -7.83632 -33.3267 -7.83632 512.835 GPRESSURE: 87000 -410.305 152.704 -128.065 -83.2564 348.503 -80.3628 49.011 -211.476 421.487 PRESSAVG: 87000 2.98333 34.1197 -42.5874 34.1197 -9.02406 31.0076 -42.5874 31.0076 -2.8568 GPRESSAVG: 87000 0.416612 35.9868 -44.7571 34.1783 -7.01227 30.5613 -40.9189 32.7286 -3.9016 TIMING: 87000 CPU: 742.64, 0.00848492/step Wall: 742.64, 0.00848492/step, 0.03064 hours remaining, 3808.148438 MB of memory in use. ENERGY: 87000 1914.4680 10219.2180 6882.7590 84.5693 -67751.8253 -566.6027 0.0000 0.0000 21902.3781 -27315.0356 309.5657 -49217.4137 -27081.2737 309.9453 94.5812 119.8949 309669.7209 -2.9658 -3.4991 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 -373.296 -207.965 388.539 -207.965 634.143 -167.372 388.539 -167.372 274.196 GPRESSURE: 87500 -273.54 -68.4655 483.359 -176.261 670.249 -89.3118 280.466 -155.681 216.086 PRESSAVG: 87500 7.79976 -16.4988 36.1843 -16.4988 10.2049 24.4532 36.1843 24.4532 -6.02201 GPRESSAVG: 87500 7.8526 -17.0676 36.5176 -13.1046 10.4026 25.7554 37.1377 25.0431 -4.58589 TIMING: 87500 CPU: 746.835, 0.00838964/step Wall: 746.835, 0.00838964/step, 0.0291307 hours remaining, 3808.148438 MB of memory in use. ENERGY: 87500 1846.9510 10335.6804 6927.5413 90.5925 -67712.7150 -585.5255 0.0000 0.0000 22089.2731 -27008.2022 312.2073 -49097.4753 -26718.6549 310.1814 178.3480 204.2649 310584.7632 3.9942 4.5564 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 331.121 285.776 -34.9988 285.776 346.155 283.653 -34.9988 283.653 711.385 GPRESSURE: 88000 209.272 14.6194 5.78117 257.282 487.6 174.842 -83.5086 254.212 752.7 PRESSAVG: 88000 -0.493671 -19.8946 24.656 -19.8946 -12.0739 -6.06366 24.656 -6.06366 -1.2916 GPRESSAVG: 88000 -1.64217 -18.668 24.0829 -18.9717 -11.5823 -7.14599 23.2958 -5.40254 -0.771987 TIMING: 88000 CPU: 751.095, 0.00852099/step Wall: 751.095, 0.00852099/step, 0.0284033 hours remaining, 3808.148438 MB of memory in use. ENERGY: 88000 1795.6800 10378.3698 6901.7796 95.3712 -67602.7260 -773.6913 0.0000 0.0000 21942.4894 -27262.7274 310.1327 -49205.2167 -27091.2181 310.0626 462.8871 483.1907 310496.6748 -4.6197 -4.6655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 753.722 LDB: ============== END OF LOAD BALANCING =============== 753.722 LDB: =============== DONE WITH MIGRATION ================ 753.723 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 754.071 LDB: Largest compute 139 load 0.047363 is 15.8% of average load 0.298868 LDB: Average compute 0.010254 is 3.4% of average load 0.298868 LDB: TIME 754.073 LOAD: AVG 0.298868 MAX 0.334387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.15 MB LDB: TIME 754.076 LOAD: AVG 0.298868 MAX 0.334387 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: TIME 754.081 LOAD: AVG 0.298868 MAX 0.315099 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: ============== END OF LOAD BALANCING =============== 754.084 LDB: =============== DONE WITH MIGRATION ================ 754.086 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 734.47 177.666 119.724 177.666 71.1717 -93.4548 119.724 -93.4548 846.984 GPRESSURE: 88500 729.081 -24.9797 117.443 94.8341 160.213 -247.936 126.571 -27.2905 800.159 PRESSAVG: 88500 0.584525 -1.59375 -7.67719 -1.59375 8.36337 12.7691 -7.67719 12.7691 3.83288 GPRESSAVG: 88500 -0.777534 1.34556 -9.1139 -1.931 8.25713 10.8447 -9.24278 10.7203 2.86818 TIMING: 88500 CPU: 755.402, 0.00861352/step Wall: 755.402, 0.00861352/step, 0.0275154 hours remaining, 3808.148438 MB of memory in use. ENERGY: 88500 1895.6380 10311.0061 6917.3000 82.2463 -67742.9431 -557.0896 0.0000 0.0000 21688.8205 -27405.0218 306.5473 -49093.8423 -27401.4844 311.0447 550.8754 563.1514 310258.5057 4.2603 3.4493 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 -33.1872 313.642 119.637 313.642 -236.267 164.45 119.637 164.45 -981.217 GPRESSURE: 89000 -18.3628 427.881 81.5969 80.6453 -282.801 103.516 83.8274 234.691 -810.027 PRESSAVG: 89000 -6.811 -15.5095 -52.8144 -15.5095 -10.9867 45.1902 -52.8144 45.1902 12.8612 GPRESSAVG: 89000 -5.93622 -14.4635 -49.6922 -12.6402 -8.34534 44.225 -52.1326 44.8187 11.4479 TIMING: 89000 CPU: 759.673, 0.00854238/step Wall: 759.673, 0.00854238/step, 0.0261017 hours remaining, 3808.148438 MB of memory in use. ENERGY: 89000 1857.4224 10413.2556 6877.4157 76.9706 -67724.0335 -775.4774 0.0000 0.0000 22015.5184 -27258.9282 311.1648 -49274.4466 -27005.6384 309.1449 -416.8906 -370.3970 310512.0127 -1.6455 -0.9446 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 311.381 350.655 -201.121 350.655 -260.405 -65.1839 -201.121 -65.1839 -584.234 GPRESSURE: 89500 394.697 391.277 -324.589 76.223 -230.294 -117.406 -219.99 -178.441 -642.047 PRESSAVG: 89500 9.77947 4.78092 -4.40713 4.78092 -1.82059 -29.7981 -4.40713 -29.7981 -6.40707 GPRESSAVG: 89500 9.26943 4.1976 -6.54263 6.39446 -1.80094 -29.1831 -4.27432 -31.2104 -5.23053 TIMING: 89500 CPU: 763.924, 0.00850094/step Wall: 763.924, 0.00850094/step, 0.0247944 hours remaining, 3808.148438 MB of memory in use. ENERGY: 89500 1880.6097 10549.5046 6830.0465 89.2426 -67726.7526 -822.5604 0.0000 0.0000 22041.3374 -27158.5722 311.5298 -49199.9095 -27087.4745 311.7434 -177.7523 -159.2147 311015.8496 0.5173 0.7460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 767.382 LDB: ============== END OF LOAD BALANCING =============== 767.383 LDB: =============== DONE WITH MIGRATION ================ 767.383 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 767.722 LDB: Largest compute 930 load 0.042243 is 14.2% of average load 0.298348 LDB: Average compute 0.010236 is 3.4% of average load 0.298348 LDB: TIME 767.725 LOAD: AVG 0.298348 MAX 0.324622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.15 MB LDB: TIME 767.727 LOAD: AVG 0.298348 MAX 0.324622 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: TIME 767.732 LOAD: AVG 0.298348 MAX 0.31442 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: ============== END OF LOAD BALANCING =============== 767.735 LDB: =============== DONE WITH MIGRATION ================ 767.737 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 148.171 110.314 -403.449 110.314 -30.2405 147.343 -403.449 147.343 -535.628 GPRESSURE: 90000 25.2261 302.179 -230.759 11.259 52.8209 208.395 -332.632 36.6251 -405.005 PRESSAVG: 90000 -7.85893 -56.7363 17.5035 -56.7363 12.0047 -26.6383 17.5035 -26.6383 20.0497 GPRESSAVG: 90000 -6.16755 -55.0579 17.1816 -56.6366 10.662 -27.1483 16.7296 -26.9074 20.8069 TIMING: 90000 CPU: 768.192, 0.00853636/step Wall: 768.192, 0.00853636/step, 0.0237121 hours remaining, 3808.148438 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 1862.5639 10334.7683 6840.4362 79.3756 -67651.8366 -672.7543 0.0000 0.0000 22040.8089 -27166.6381 311.5223 -49207.4470 -27025.2754 312.1108 -139.2325 -108.9861 310218.2122 8.0652 8.4338 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 24.3536 90.5907 -354.974 90.5907 -85.5594 237.216 -354.974 237.216 -526.293 GPRESSURE: 90500 213.922 105.07 -289.755 33.5147 -39.9588 50.9203 -139.578 -148.387 -636.948 PRESSAVG: 90500 -3.99027 -53.2589 17.4515 -53.2589 12.8652 -19.0906 17.4515 -19.0906 -5.17869 GPRESSAVG: 90500 -3.27739 -51.3839 19.1163 -53.0324 14.1626 -17.3831 17.1494 -18.8542 -4.46908 TIMING: 90500 CPU: 772.422, 0.00845959/step Wall: 772.422, 0.00845959/step, 0.0223239 hours remaining, 3808.148438 MB of memory in use. ENERGY: 90500 1896.4539 10348.2373 6814.6330 89.5256 -67722.5122 -705.9522 0.0000 0.0000 22034.5495 -27245.0650 311.4338 -49279.6146 -26958.7569 310.2156 -195.8331 -154.3281 311358.7930 1.2321 2.1387 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 290.697 -150.584 103.079 -150.584 47.5166 -97.277 103.079 -97.277 281.613 GPRESSURE: 91000 356.455 -105.604 108.204 -131.62 88.4848 -53.8348 227.404 -176.204 287.863 PRESSAVG: 91000 -3.23389 -42.8394 4.24603 -42.8394 -2.05708 -25.3033 4.24603 -25.3033 7.02977 GPRESSAVG: 91000 -4.38299 -44.7058 3.05241 -41.939 -0.495313 -26.661 4.22308 -23.3939 6.72113 TIMING: 91000 CPU: 776.649, 0.00845416/step Wall: 776.649, 0.00845416/step, 0.0211354 hours remaining, 3808.148438 MB of memory in use. ENERGY: 91000 1851.7972 10366.9869 6824.6439 93.8529 -67868.2001 -719.1615 0.0000 0.0000 22114.1465 -27335.9341 312.5588 -49450.0806 -27160.0725 310.8855 206.6090 244.2674 309039.0552 0.5796 0.6143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 780.921 LDB: ============== END OF LOAD BALANCING =============== 780.921 LDB: =============== DONE WITH MIGRATION ================ 780.923 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 781.258 LDB: Largest compute 2978 load 0.040767 is 13.7% of average load 0.298439 LDB: Average compute 0.010213 is 3.4% of average load 0.298439 LDB: TIME 781.261 LOAD: AVG 0.298439 MAX 0.327724 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.15 MB LDB: TIME 781.264 LOAD: AVG 0.298439 MAX 0.327724 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: TIME 781.267 LOAD: AVG 0.298439 MAX 0.314747 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: ============== END OF LOAD BALANCING =============== 781.269 LDB: =============== DONE WITH MIGRATION ================ 781.272 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 269.754 268.628 215.313 268.628 375.412 360.834 215.313 360.834 -418.277 GPRESSURE: 91500 177.697 144.099 223.6 176.027 443.718 227.574 225.337 114.725 -346.373 PRESSAVG: 91500 12.4854 -81.038 -4.29887 -81.038 6.90337 -25.5655 -4.29887 -25.5655 5.42761 GPRESSAVG: 91500 10.1898 -78.9138 -3.33569 -79.1485 9.06696 -26.9484 -5.50399 -22.6181 6.4016 TIMING: 91500 CPU: 780.875, 0.00845272/step Wall: 780.875, 0.00845272/step, 0.0199578 hours remaining, 3808.148438 MB of memory in use. ENERGY: 91500 1876.9904 10396.6763 6852.3562 88.5490 -67830.2478 -613.2028 0.0000 0.0000 21716.6723 -27512.2065 306.9410 -49228.8787 -27500.5562 310.5456 75.6298 91.6809 310008.0980 8.2721 8.5528 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 -551.923 232.687 -274.666 232.687 353.432 -134.396 -274.666 -134.396 -599.438 GPRESSURE: 92000 -518.191 298.613 -336.178 103.834 238.352 -233.808 -236.333 -210.292 -442.396 PRESSAVG: 92000 12.1348 -13.9759 11.4826 -13.9759 14.1882 -40.8025 11.4826 -40.8025 -11.7284 GPRESSAVG: 92000 11.1349 -13.8284 9.7084 -14.3439 15.5216 -37.6556 11.5421 -41.7367 -12.0252 TIMING: 92000 CPU: 785.103, 0.00845664/step Wall: 785.103, 0.00845664/step, 0.0187925 hours remaining, 3808.148438 MB of memory in use. ENERGY: 92000 1884.7853 10353.4970 6838.0722 74.6252 -67915.5365 -573.4370 0.0000 0.0000 21975.6135 -27362.3802 310.6008 -49337.9937 -27132.3573 309.9622 -265.9762 -240.7450 309692.0379 4.8649 4.8771 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 -500.713 70.3696 -513.57 70.3696 130.421 448.371 -513.57 448.371 -505.863 GPRESSURE: 92500 -323.963 81.521 -521.249 98.9522 -32.5748 236.848 -397.142 239.001 -534.286 PRESSAVG: 92500 -2.63121 4.40088 25.8294 4.40088 0.503619 7.45851 25.8294 7.45851 21.5664 GPRESSAVG: 92500 -1.8166 4.64794 24.4406 2.81238 -2.43659 7.28021 26.3489 7.79936 20.0982 TIMING: 92500 CPU: 789.343, 0.00848009/step Wall: 789.343, 0.00848009/step, 0.0176669 hours remaining, 3808.148438 MB of memory in use. ENERGY: 92500 1920.0606 10518.6288 6816.5382 90.3461 -68046.7922 -706.9544 0.0000 0.0000 21939.9172 -27468.2558 310.0963 -49408.1730 -27345.8737 309.7902 -292.0519 -296.9414 310229.3807 6.4796 5.2817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 794.493 LDB: ============== END OF LOAD BALANCING =============== 794.493 LDB: =============== DONE WITH MIGRATION ================ 794.495 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 794.837 LDB: Largest compute 128 load 0.039024 is 13.1% of average load 0.298162 LDB: Average compute 0.010259 is 3.4% of average load 0.298162 LDB: TIME 794.84 LOAD: AVG 0.298162 MAX 0.330091 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.15 MB LDB: TIME 794.842 LOAD: AVG 0.298162 MAX 0.330091 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: TIME 794.848 LOAD: AVG 0.298162 MAX 0.314502 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: ============== END OF LOAD BALANCING =============== 794.85 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 794.853 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 599.237 -18.682 -358.456 -18.682 -485.932 237.321 -358.456 237.321 -399.541 GPRESSURE: 93000 621.438 81.0323 -131.831 -215.966 -415.874 201.258 -346.265 318.415 -438.616 PRESSAVG: 93000 3.77392 16.829 -7.2844 16.829 -13.0647 32.2528 -7.2844 32.2528 -0.533925 GPRESSAVG: 93000 3.06077 14.9072 -8.84935 18.2541 -11.5359 31.3331 -5.79067 33.7408 1.44192 TIMING: 93000 CPU: 793.621, 0.00855539/step Wall: 793.621, 0.0085554/step, 0.0166355 hours remaining, 3808.148438 MB of memory in use. ENERGY: 93000 1889.1002 10216.9376 6881.0670 83.5480 -67804.2773 -798.0617 0.0000 0.0000 22099.0347 -27432.6515 312.3452 -49531.6862 -27223.9955 309.6779 -95.4121 -77.6840 309575.8637 -3.2749 -2.3444 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 -124.232 -337.448 -149.224 -337.448 53.1654 -22.7859 -149.224 -22.7859 177.079 GPRESSURE: 93500 -113.783 -290.427 -142.778 -192.466 164.042 64.0371 -93.648 55.846 62.8645 PRESSAVG: 93500 -7.62881 -10.3177 -72.3692 -10.3177 3.97343 -11.8486 -72.3692 -11.8486 -6.80678 GPRESSAVG: 93500 -7.38665 -9.10966 -72.8695 -10.6594 3.5808 -12.6925 -71.1031 -13.0878 -6.92308 TIMING: 93500 CPU: 797.846, 0.00844946/step Wall: 797.846, 0.00844946/step, 0.015256 hours remaining, 3808.148438 MB of memory in use. ENERGY: 93500 1888.2434 10368.6342 6944.1118 79.0140 -67825.9888 -647.6715 0.0000 0.0000 21873.1963 -27320.4607 309.1533 -49193.6569 -27143.4274 310.2588 35.3377 37.7079 310604.4479 -3.4874 -3.5763 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 -599.841 -32.3528 -315.938 -32.3528 -401.224 -519.748 -315.938 -519.748 -1032.55 GPRESSURE: 94000 -459.57 8.65604 -430.849 -212.498 -421.912 -427.962 -275.58 -508.785 -1040.12 PRESSAVG: 94000 1.4596 -6.79222 6.43073 -6.79222 9.16102 -19.0971 6.43073 -19.0971 6.5174 GPRESSAVG: 94000 2.13561 -6.84076 5.5852 -5.9588 9.12285 -20.961 6.84102 -17.6929 5.48088 TIMING: 94000 CPU: 802.08, 0.00846923/step Wall: 802.08, 0.00846923/step, 0.0141154 hours remaining, 3808.148438 MB of memory in use. ENERGY: 94000 1828.5851 10223.9857 6861.9761 73.8524 -67581.1856 -685.7331 0.0000 0.0000 22168.6578 -27109.8616 313.3293 -49278.5194 -26857.5690 310.5876 -677.8717 -640.5355 311522.6228 5.7127 5.5798 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 -750.36 213.113 211.871 213.113 -495.371 -552.329 211.871 -552.329 -488.775 GPRESSURE: 94500 -758.633 219.156 338.256 261.508 -405.39 -385.434 59.1398 -511.036 -474.146 PRESSAVG: 94500 6.76217 -13.5054 -6.24934 -13.5054 5.12236 -16.5653 -6.24934 -16.5653 2.16366 GPRESSAVG: 94500 6.02623 -16.165 -6.05421 -13.3123 6.84364 -15.7285 -7.50673 -14.0285 0.277362 TIMING: 94500 CPU: 806.308, 0.00845449/step Wall: 806.308, 0.00845449/step, 0.0129166 hours remaining, 3808.148438 MB of memory in use. ENERGY: 94500 1911.5910 10316.4624 6878.9684 90.3770 -67485.9375 -740.5446 0.0000 0.0000 21859.6149 -27169.4684 308.9613 -49029.0834 -27117.3398 311.3984 -578.1684 -546.0563 312827.9189 4.6827 4.3824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 808.063 LDB: ============== END OF LOAD BALANCING =============== 808.063 LDB: =============== DONE WITH MIGRATION ================ 808.064 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 808.399 LDB: Largest compute 3209 load 0.039964 is 13.4% of average load 0.297244 LDB: Average compute 0.010164 is 3.4% of average load 0.297244 LDB: TIME 808.401 LOAD: AVG 0.297244 MAX 0.322692 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.15 MB LDB: TIME 808.404 LOAD: AVG 0.297244 MAX 0.322692 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: TIME 808.409 LOAD: AVG 0.297244 MAX 0.313546 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: ============== END OF LOAD BALANCING =============== 808.412 LDB: =============== DONE WITH MIGRATION ================ 808.415 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 -149.882 315.048 203.723 315.048 -225.413 232.816 203.723 232.816 -554.246 GPRESSURE: 95000 -107.804 270.839 67.9757 181.508 -232.648 174.584 151.423 383.436 -460.917 PRESSAVG: 95000 -27.3876 14.8596 5.37306 14.8596 -4.7385 45.1659 5.37306 45.1659 -7.52522 GPRESSAVG: 95000 -28.6952 12.625 5.44682 16.5852 -3.97062 47.6331 7.64359 44.3205 -6.49306 TIMING: 95000 CPU: 810.517, 0.00841812/step Wall: 810.517, 0.00841812/step, 0.0116918 hours remaining, 3808.148438 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 1834.8898 10428.2665 6875.9925 77.8377 -67935.2335 -655.5950 0.0000 0.0000 22071.3010 -27302.5410 311.9533 -49373.8420 -27077.2832 309.7791 -309.8470 -267.1229 310341.8503 -13.2171 -13.0530 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 -517.242 -88.4017 -110.901 -88.4017 -194.877 258.963 -110.901 258.963 -863.236 GPRESSURE: 95500 -391.948 -260.98 9.35939 -175.458 -192.457 315.737 -65.9858 91.2226 -895.223 PRESSAVG: 95500 0.84787 53.5384 -20.272 53.5384 0.872429 -0.341574 -20.272 -0.341574 6.65229 GPRESSAVG: 95500 2.77508 53.7371 -20.4353 54.5066 -0.782083 -2.47339 -20.5739 1.11665 5.00349 TIMING: 95500 CPU: 814.729, 0.00842479/step Wall: 814.729, 0.00842479/step, 0.010531 hours remaining, 3808.148438 MB of memory in use. ENERGY: 95500 1917.5131 10414.5788 6832.1032 75.0431 -67881.5876 -580.8725 0.0000 0.0000 21952.0880 -27271.1339 310.2683 -49223.2220 -27076.4042 309.7919 -525.1185 -493.2092 309625.9385 2.7909 2.3322 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 478.819 16.9044 -153.014 16.9044 75.3028 320.751 -153.014 320.751 241.042 GPRESSURE: 96000 528.012 -104.805 -209.201 -9.24373 125.915 348.147 -249.278 405.589 241.505 PRESSAVG: 96000 -9.51149 109.179 -14.4764 109.179 -4.40533 7.19501 -14.4764 7.19501 0.203556 GPRESSAVG: 96000 -10.2395 110.481 -16.5895 109.746 -5.37467 5.62885 -12.8105 5.2001 0.0651032 TIMING: 96000 CPU: 818.953, 0.0084483/step Wall: 818.953, 0.0084483/step, 0.009387 hours remaining, 3808.148438 MB of memory in use. ENERGY: 96000 1897.0006 10469.9462 6864.4120 85.6211 -67980.3713 -365.1879 0.0000 0.0000 21906.0574 -27122.5218 309.6177 -49028.5793 -26973.4350 310.7783 265.0544 298.4774 310913.0099 -4.5711 -5.1830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 821.54 LDB: ============== END OF LOAD BALANCING =============== 821.54 LDB: =============== DONE WITH MIGRATION ================ 821.541 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 821.875 LDB: Largest compute 1202 load 0.039088 is 13.1% of average load 0.297765 LDB: Average compute 0.010188 is 3.4% of average load 0.297765 LDB: TIME 821.877 LOAD: AVG 0.297765 MAX 0.32398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.15 MB LDB: TIME 821.88 LOAD: AVG 0.297765 MAX 0.32398 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: TIME 821.883 LOAD: AVG 0.297765 MAX 0.313998 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: ============== END OF LOAD BALANCING =============== 821.885 LDB: =============== DONE WITH MIGRATION ================ 821.888 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 318.904 94.5283 275.866 94.5283 650.446 612.38 275.866 612.38 436.812 GPRESSURE: 96500 477.003 90.0491 329.798 -144.914 497.178 639.732 213.123 563.281 486.529 PRESSAVG: 96500 9.85564 89.421 -1.39089 89.421 -8.91568 65.9898 -1.39089 65.9898 -0.467098 GPRESSAVG: 96500 9.15842 90.2453 0.386169 90.322 -10.6567 65.9496 -1.33486 66.8914 1.19306 TIMING: 96500 CPU: 823.199, 0.00849189/step Wall: 823.199, 0.00849189/step, 0.00825601 hours remaining, 3808.148438 MB of memory in use. ENERGY: 96500 1860.9837 10459.8427 6872.0850 83.8572 -68056.7088 -381.9397 0.0000 0.0000 22000.8972 -27160.9828 310.9582 -49161.8800 -26934.6153 310.0314 468.7204 486.9032 310146.3481 0.1576 -0.1017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 REASSIGNING VELOCITIES AT STEP 97000 TO 310 KELVIN. PRESSURE: 97000 -106.979 97.1788 179.275 97.1788 -129.577 -60.4995 179.275 -60.4995 -77.9146 GPRESSURE: 97000 -66.9305 61.1955 104.511 -72.9748 -61.4222 -56.3183 120.222 -79.0447 -154.274 PRESSAVG: 97000 -8.08531 28.7208 -19.7503 28.7208 9.97118 82.5285 -19.7503 82.5285 14.4545 GPRESSAVG: 97000 -5.61868 28.8237 -19.3953 28.0653 8.68787 82.9141 -20.085 81.4819 12.5782 TIMING: 97000 CPU: 827.44, 0.00848134/step Wall: 827.44, 0.00848134/step, 0.00706778 hours remaining, 3808.148438 MB of memory in use. ENERGY: 97000 1887.2389 10315.7638 6816.1432 89.9869 -67771.9330 -639.8709 0.0000 0.0000 21909.5884 -27393.0827 309.6676 -49302.6711 -27235.6276 311.5748 -104.8237 -94.2088 310744.4240 5.4468 5.2158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING COORDINATES TO DCD FILE AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 97500 WRITING COORDINATES TO RESTART FILE AT STEP 97500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 97500 TO 310 KELVIN. PRESSURE: 97500 -920.811 -103.212 -280.463 -103.212 147.074 -339.082 -280.463 -339.082 -854.77 GPRESSURE: 97500 -847.002 -199.043 -162.54 -22.9194 183.042 -306.721 -369.899 -197.858 -840.755 PRESSAVG: 97500 4.12863 16.1982 -34.809 16.1982 4.22119 99.1225 -34.809 99.1225 2.88136 GPRESSAVG: 97500 2.64784 14.4465 -35.2818 17.8405 2.96609 99.9246 -34.8526 102.113 2.45166 TIMING: 97500 CPU: 831.682, 0.00848346/step Wall: 831.682, 0.00848346/step, 0.00589129 hours remaining, 3808.148438 MB of memory in use. ENERGY: 97500 1881.1448 10283.9091 6844.2802 87.3481 -67878.2289 -589.5360 0.0000 0.0000 21791.2639 -27579.8189 307.9952 -49371.0827 -27472.0783 309.8454 -542.8357 -501.5718 311304.6763 3.7437 2.6885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 835.123 LDB: ============== END OF LOAD BALANCING =============== 835.123 LDB: =============== DONE WITH MIGRATION ================ 835.124 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 835.462 LDB: Largest compute 3231 load 0.040376 is 13.5% of average load 0.298641 LDB: Average compute 0.010240 is 3.4% of average load 0.298641 LDB: TIME 835.465 LOAD: AVG 0.298641 MAX 0.326684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.15 MB LDB: TIME 835.467 LOAD: AVG 0.298641 MAX 0.326684 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: TIME 835.471 LOAD: AVG 0.298641 MAX 0.31481 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: ============== END OF LOAD BALANCING =============== 835.473 LDB: =============== DONE WITH MIGRATION ================ 835.475 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 56.0371 -72.9661 -148.289 -72.9661 18.3109 -84.1377 -148.289 -84.1377 -371.043 GPRESSURE: 98000 46.6619 -178.439 -21.7106 0.207346 234.157 27.7837 -42.5378 -303.239 -524.073 PRESSAVG: 98000 -0.438824 -39.1061 -65.3576 -39.1061 8.32485 26.4219 -65.3576 26.4219 1.28798 GPRESSAVG: 98000 -2.1205 -40.9364 -66.3303 -39.2327 8.84031 24.721 -63.5937 25.5937 2.62539 TIMING: 98000 CPU: 835.926, 0.00848859/step Wall: 835.926, 0.00848859/step, 0.00471588 hours remaining, 3808.148438 MB of memory in use. ENERGY: 98000 1902.4329 10417.6611 6877.6823 95.6061 -67816.4399 -755.0886 0.0000 0.0000 21863.7359 -27414.4102 309.0196 -49278.1461 -27348.0231 311.0732 -98.8983 -81.0847 311520.7109 3.0580 3.1151 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 -112.538 377.724 -58.3583 377.724 348.874 -68.2573 -58.3583 -68.2573 39.7866 GPRESSURE: 98500 1.6136 256.983 -65.8847 329.759 270.868 -25.4851 -120.556 -229.096 33.3551 PRESSAVG: 98500 1.16638 42.9538 -26.9953 42.9538 27.1594 62.2547 -26.9953 62.2547 11.2964 GPRESSAVG: 98500 0.282606 45.6426 -26.8849 41.466 27.2694 62.8554 -24.632 58.7706 9.32049 TIMING: 98500 CPU: 840.144, 0.00843665/step Wall: 840.144, 0.00843665/step, 0.00351527 hours remaining, 3808.148438 MB of memory in use. ENERGY: 98500 1867.7880 10428.7757 6853.8021 92.4416 -68060.2239 -581.6409 0.0000 0.0000 21909.8901 -27489.1673 309.6719 -49399.0574 -27437.6013 310.7905 92.0409 101.9455 311152.1068 13.2074 12.2908 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 -70.6887 182.781 70.9132 182.781 -132.644 410.005 70.9132 410.005 527.86 GPRESSURE: 99000 -20.708 -88.7462 -99.5885 277.443 3.3869 270.948 204.137 141.052 465.222 PRESSAVG: 99000 8.15996 7.59584 3.2337 7.59584 7.32511 63.8088 3.2337 63.8088 -4.50401 GPRESSAVG: 99000 9.02264 8.93933 1.91312 8.27137 5.58319 64.7629 2.80688 61.2437 -5.61047 TIMING: 99000 CPU: 844.4, 0.00851076/step Wall: 844.4, 0.00851076/step, 0.0023641 hours remaining, 3808.148438 MB of memory in use. ENERGY: 99000 1869.3789 10226.9824 6840.3421 83.6444 -68242.8878 -472.7764 0.0000 0.0000 21987.6848 -27707.6316 310.7714 -49695.3163 -27524.1520 309.9081 108.1760 149.3002 309246.4266 3.6604 2.9985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 848.702 LDB: ============== END OF LOAD BALANCING =============== 848.702 LDB: =============== DONE WITH MIGRATION ================ 848.703 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 849.038 LDB: Largest compute 3156 load 0.040230 is 13.5% of average load 0.298719 LDB: Average compute 0.010213 is 3.4% of average load 0.298719 LDB: TIME 849.041 LOAD: AVG 0.298719 MAX 0.321663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.15 MB LDB: TIME 849.043 LOAD: AVG 0.298719 MAX 0.321663 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: TIME 849.045 LOAD: AVG 0.298719 MAX 0.315114 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.15 MB LDB: ============== END OF LOAD BALANCING =============== 849.048 LDB: =============== DONE WITH MIGRATION ================ 849.05 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 -542.683 352.94 -399.951 352.94 -881.548 -25.5071 -399.951 -25.5071 -307.892 GPRESSURE: 99500 -598.778 394.257 -318.207 378.638 -717.645 1.72138 -490.564 -195.239 -413.186 PRESSAVG: 99500 12.7415 20.378 8.52131 20.378 -2.55552 2.40391 8.52131 2.40391 2.58955 GPRESSAVG: 99500 11.5011 20.5122 8.84643 19.3746 -1.62389 3.92381 6.1305 1.34216 1.97926 TIMING: 99500 CPU: 848.66, 0.00852069/step Wall: 848.66, 0.00852069/step, 0.00118343 hours remaining, 3808.148438 MB of memory in use. ENERGY: 99500 1831.8738 10347.4678 6931.5730 82.2326 -67668.2237 -829.3939 0.0000 0.0000 21937.0269 -27367.4435 310.0554 -49304.4704 -27187.3593 309.7302 -577.3744 -576.5362 310838.4686 4.2585 3.9522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 -666.008 -464.824 250.805 -464.824 -299.699 74.0959 250.805 74.0959 -1944.19 GPRESSURE: 100000 -434.907 -564.674 426.018 -89.2848 -437.848 73.211 517.748 -102.26 -1886.92 PRESSAVG: 100000 14.404 36.8157 -19.7278 36.8157 21.0621 -25.1707 -19.7278 -25.1707 -2.86405 GPRESSAVG: 100000 14.868 37.6636 -21.5657 35.7322 21.2503 -24.7663 -19.9674 -25.6261 -4.2481 TIMING: 100000 CPU: 852.954, 0.0085874/step Wall: 852.954, 0.0085874/step, 0 hours remaining, 3808.148438 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 1919.0122 10445.2920 6854.5244 89.5532 -67320.7692 -1097.6115 0.0000 0.0000 21820.5762 -27289.4227 308.4095 -49109.9989 -27130.6911 310.2575 -969.9650 -919.8927 310862.9825 10.8673 10.6234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 100000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 100000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 100000 ==================================================== WallClock: 854.829773 CPUTime: 854.829773 Memory: 3808.148438 MB End of program Application 7846650 resources: utime ~109035s, stime ~445s, Rss ~44672, inblocks ~108723, outblocks ~944139